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OTAVA-ZINC04159117

 MMsINC code: MMs02582996
Type: Neutral
Formula: C17H17N3O3S3
SMILES:   S1\C(=C/c2ccc(OCC)cc2)\C(=O)N(CC(=O)NC=2SCCN=2)C1=S
InChI:   InChI=1/C17H17N3O3S3/c1-2-23-12-5-3-11(4-6-12)9-13-15(22)20(17(24)26-13)10-14(21)19-16-18-7-8-25-16/h3-6,9H,2,7-8,10H2,1H3,(H,18,19,21)/b13-9-

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Potential Energy
Epot(MMFF94)=85.3031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.539 g/mol  logS: -6.46687  SlogP: 2.5055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510633  Sterimol/B1: 2.75818  Sterimol/B2: 4.33221  Sterimol/B3: 5.291
  Sterimol/B4: 5.56708  Sterimol/L: 20.9945 
 
 Surface and Volume Properties
  Accessible surface: 659.889  Positive charged surface: 380.652  Negative charged surface: 279.237  Volume: 355.125
  Hydrophobic surface: 389.781  Hydrophilic surface: 270.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.