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ANALYTICONDISCOVERY-ZINC08254736

 MMsINC code: MMs00039016
Type: Neutral
Formula: C24H24N4O3S
SMILES:   S=C1NC2C(N1c1c3c(ccc1)cccc3)C(CC(O)C2O)C(=O)NCc1cccnc1
InChI:   InChI=1/C24H24N4O3S/c29-19-11-17(23(31)26-13-14-5-4-10-25-12-14)21-20(22(19)30)27-24(32)28(21)18-9-3-7-15-6-1-2-8-16(15)18/h1-10,12,17,19-22,29-30H,11,13H2,(H,26,31)(H,27,32)/t17-,19-,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -5.18684  SlogP: 1.991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105402  Sterimol/B1: 3.16058  Sterimol/B2: 3.54467  Sterimol/B3: 5.78417
  Sterimol/B4: 10.4476  Sterimol/L: 15.9213 
 
 Surface and Volume Properties
  Accessible surface: 650.437  Positive charged surface: 402.964  Negative charged surface: 241.071  Volume: 408.75
  Hydrophobic surface: 458.852  Hydrophilic surface: 191.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.