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ENAMINE-ZINC06053581

 MMsINC code: MMs01652245
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChI:   InChI=1/C17H17N3O3S2/c1-11-4-6-13(25(22,23)20(2)3)9-15(11)19-17(21)12-5-7-14-16(8-12)24-10-18-14/h4-10H,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -4.11401  SlogP: 3.10732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349031  Sterimol/B1: 2.10188  Sterimol/B2: 2.38574  Sterimol/B3: 4.53321
  Sterimol/B4: 9.05176  Sterimol/L: 17.2863 
 
 Surface and Volume Properties
  Accessible surface: 597.81  Positive charged surface: 359.527  Negative charged surface: 238.283  Volume: 327.625
  Hydrophobic surface: 461.7  Hydrophilic surface: 136.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.