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ENAMINE-ZINC02638231

 MMsINC code: MMs01267112
Type: Neutral
Formula: C20H17N3O4S2
SMILES:   S1C(=NCC1CSc1oc(nn1)-c1cc2OCOc2cc1)c1ccc(OC)cc1
InChI:   InChI=1/C20H17N3O4S2/c1-24-14-5-2-12(3-6-14)19-21-9-15(29-19)10-28-20-23-22-18(27-20)13-4-7-16-17(8-13)26-11-25-16/h2-8,15H,9-11H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -8.37123  SlogP: 4.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308233  Sterimol/B1: 2.106  Sterimol/B2: 3.51512  Sterimol/B3: 4.0103
  Sterimol/B4: 8.71759  Sterimol/L: 22.8936 
 
 Surface and Volume Properties
  Accessible surface: 701.613  Positive charged surface: 435.767  Negative charged surface: 265.846  Volume: 369.875
  Hydrophobic surface: 489.57  Hydrophilic surface: 212.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.