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NANOSIN-ZINC04756485

 MMsINC code: MMs02212453
Type: Neutral
Formula: C20H17N3O4S
SMILES:   [SH]1=[CH]CN=C1NC(=O)\C(=C/c1oc(cc1)-c1ccc(cc1)C(OCC)=O)\C#N
InChI:   InChI=1/C20H17N3O4S/c1-2-26-19(25)14-5-3-13(4-6-14)17-8-7-16(27-17)11-15(12-21)18(24)23-20-22-9-10-28-20/h3-8,10-11,28H,2,9H2,1H3,(H,22,23,24)/b15-11-

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Potential Energy
Epot(MMFF94)=137.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -6.80598  SlogP: 2.49277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384096  Sterimol/B1: 3.1538  Sterimol/B2: 3.8257  Sterimol/B3: 6.42301
  Sterimol/B4: 6.67719  Sterimol/L: 19.2573 
 
 Surface and Volume Properties
  Accessible surface: 665.554  Positive charged surface: 405.53  Negative charged surface: 260.024  Volume: 358.25
  Hydrophobic surface: 490.97  Hydrophilic surface: 174.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.