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ANALYTICONDISCOVERY-ZINC03840465

 MMsINC code: MMs00027263
Type: Neutral
Formula: C23H20N4O3S
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4cccnc4)C3)C2=O)cc1
InChI:   InChI=1/C23H20N4O3S/c28-21(15-3-1-8-24-13-15)25-16-7-9-27-19(12-16)22(29)26-18-6-5-14(11-17(18)23(27)30)20-4-2-10-31-20/h1-6,8,10-11,13,16,19H,7,9,12H2,(H,25,28)(H,26,29)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.504 g/mol  logS: -5.05959  SlogP: 3.1654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513304  Sterimol/B1: 3.88044  Sterimol/B2: 4.38218  Sterimol/B3: 4.39915
  Sterimol/B4: 5.04595  Sterimol/L: 21.7821 
 
 Surface and Volume Properties
  Accessible surface: 678.565  Positive charged surface: 391.282  Negative charged surface: 287.283  Volume: 388.625
  Hydrophobic surface: 542.511  Hydrophilic surface: 136.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.