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ENAMINE-ZINC03560742

 MMsINC code: MMs01508838
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1c(cnc1NC(=O)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1)C
InChI:   InChI=1/C19H17N3O3S2/c1-13-12-20-19(26-13)21-18(23)15-6-4-7-16(11-15)27(24,25)22-10-9-14-5-2-3-8-17(14)22/h2-8,11-12H,9-10H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=77.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -5.06092  SlogP: 3.45519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569343  Sterimol/B1: 3.0055  Sterimol/B2: 4.16381  Sterimol/B3: 5.62283
  Sterimol/B4: 5.96232  Sterimol/L: 19.2719 
 
 Surface and Volume Properties
  Accessible surface: 634.298  Positive charged surface: 347.724  Negative charged surface: 286.574  Volume: 349.625
  Hydrophobic surface: 518.5  Hydrophilic surface: 115.798
 
 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.