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OTAVA-ZINC05011011

 MMsINC code: MMs02586932
Type: Neutral
Formula: C19H17N3O4S
SMILES:   s1c2N=CN(CC(=O)c3cc4NC(=O)C(Oc4cc3)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H17N3O4S/c1-9-11(3)27-18-16(9)19(25)22(8-20-18)7-14(23)12-4-5-15-13(6-12)21-17(24)10(2)26-15/h4-6,8,10H,7H2,1-3H3,(H,21,24)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=79.4177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -5.24838  SlogP: 3.08284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576595  Sterimol/B1: 2.20371  Sterimol/B2: 3.05409  Sterimol/B3: 4.79659
  Sterimol/B4: 6.8366  Sterimol/L: 18.6602 
 
 Surface and Volume Properties
  Accessible surface: 610.611  Positive charged surface: 345.641  Negative charged surface: 264.97  Volume: 336.375
  Hydrophobic surface: 415.305  Hydrophilic surface: 195.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.