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COMGENEX-ZINC04977423

 MMsINC code: MMs01172126
Type: Neutral
Formula: C20H20N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1ccc(cc1)C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H20N4O3S/c1-12-4-6-14(7-5-12)18(26)21-13(2)17(25)22-20-24-23-19(28-20)15-8-10-16(27-3)11-9-15/h4-11,13H,1-3H3,(H,21,26)(H,22,24,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -7.00282  SlogP: 3.27912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103533  Sterimol/B1: 2.51497  Sterimol/B2: 2.94596  Sterimol/B3: 3.5192
  Sterimol/B4: 7.29979  Sterimol/L: 23.7645 
 
 Surface and Volume Properties
  Accessible surface: 690.604  Positive charged surface: 397.463  Negative charged surface: 293.141  Volume: 367
  Hydrophobic surface: 532.505  Hydrophilic surface: 158.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.