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OTAVA-ZINC05010966

 MMsINC code: MMs02586919
Type: Neutral
Formula: C19H17N3O4S
SMILES:   s1c2N=CN(CC(=O)c3cc4N(C)C(=O)COc4cc3)C(=O)c2cc1CC
InChI:   InChI=1/C19H17N3O4S/c1-3-12-7-13-18(27-12)20-10-22(19(13)25)8-15(23)11-4-5-16-14(6-11)21(2)17(24)9-26-16/h4-7,10H,3,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -4.85648  SlogP: 2.66417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374238  Sterimol/B1: 2.78085  Sterimol/B2: 3.01322  Sterimol/B3: 4.33131
  Sterimol/B4: 6.32669  Sterimol/L: 19.1911 
 
 Surface and Volume Properties
  Accessible surface: 620.017  Positive charged surface: 390.726  Negative charged surface: 229.291  Volume: 338.5
  Hydrophobic surface: 445.499  Hydrophilic surface: 174.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.