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ANALYTICONDISCOVERY-ZINC03841410

 MMsINC code: MMs00028223
Type: Neutral
Formula: C24H24N4O4S
SMILES:   S(=O)(=O)(NC1=CC=C2N(CC3CC2CN(C3)C(=O)c2ncccc2)C1=O)Cc1ccccc
1
InChI:   InChI=1/C24H24N4O4S/c29-23(20-8-4-5-11-25-20)27-13-18-12-19(15-27)22-10-9-21(24(30)28(22)14-18)26-33(31,32)16-17-6-2-1-3-7-17/h1-11,18-19,26H,12-16H2/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.546 g/mol  logS: -3.58658  SlogP: 2.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908527  Sterimol/B1: 3.59325  Sterimol/B2: 5.10216  Sterimol/B3: 5.43691
  Sterimol/B4: 6.11729  Sterimol/L: 18.5152 
 
 Surface and Volume Properties
  Accessible surface: 678.653  Positive charged surface: 426.334  Negative charged surface: 252.319  Volume: 412.125
  Hydrophobic surface: 541.134  Hydrophilic surface: 137.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.