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ENAMINE-ZINC03294197

 MMsINC code: MMs01354958
Type: Neutral
Formula: C17H15N3O2S2
SMILES:   s1c2c(nc1SCC(=O)NC(=O)NCc1ccccc1)cccc2
InChI:   InChI=1/C17H15N3O2S2/c21-15(20-16(22)18-10-12-6-2-1-3-7-12)11-23-17-19-13-8-4-5-9-14(13)24-17/h1-9H,10-11H2,(H2,18,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -5.86213  SlogP: 3.6808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205975  Sterimol/B1: 2.74162  Sterimol/B2: 3.61719  Sterimol/B3: 3.61804
  Sterimol/B4: 6.09233  Sterimol/L: 21.203 
 
 Surface and Volume Properties
  Accessible surface: 625.787  Positive charged surface: 331.184  Negative charged surface: 294.603  Volume: 320.125
  Hydrophobic surface: 446.303  Hydrophilic surface: 179.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.