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ENAMINE-ZINC06087466

 MMsINC code: MMs01655758
Type: Neutral
Formula: C20H17N3O2S2
SMILES:   s1cccc1CNC(=O)CN1C=Nc2scc(c2C1=O)-c1ccc(cc1)C
InChI:   InChI=1/C20H17N3O2S2/c1-13-4-6-14(7-5-13)16-11-27-19-18(16)20(25)23(12-22-19)10-17(24)21-9-15-3-2-8-26-15/h2-8,11-12H,9-10H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=55.7908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -6.59419  SlogP: 4.48342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364482  Sterimol/B1: 2.07171  Sterimol/B2: 3.03441  Sterimol/B3: 3.26681
  Sterimol/B4: 10.2794  Sterimol/L: 17.797 
 
 Surface and Volume Properties
  Accessible surface: 656.928  Positive charged surface: 343.251  Negative charged surface: 313.676  Volume: 359.375
  Hydrophobic surface: 551.222  Hydrophilic surface: 105.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.