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ENAMINE-ZINC07015613

 MMsINC code: MMs01720706
Type: Neutral
Formula: C18H17N3O2S2
SMILES:   s1c(N2CCOCC2)c(cc1C(=O)Nc1sccn1)-c1ccccc1
InChI:   InChI=1/C18H17N3O2S2/c22-16(20-18-19-6-11-24-18)15-12-14(13-4-2-1-3-5-13)17(25-15)21-7-9-23-10-8-21/h1-6,11-12H,7-10H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -5.58944  SlogP: 3.9605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422559  Sterimol/B1: 2.53582  Sterimol/B2: 3.13439  Sterimol/B3: 3.63338
  Sterimol/B4: 9.31627  Sterimol/L: 16.5001 
 
 Surface and Volume Properties
  Accessible surface: 588.801  Positive charged surface: 367.068  Negative charged surface: 221.733  Volume: 330.125
  Hydrophobic surface: 491.246  Hydrophilic surface: 97.555
 
 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.