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ENAMINE-ZINC03366911

 MMsINC code: MMs01399197
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C18H19N3O3S2/c1-3-21(4-2)26(23,24)15-8-6-14(7-9-15)20-18(22)13-5-10-16-17(11-13)25-12-19-16/h5-12H,3-4H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -4.60796  SlogP: 3.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384907  Sterimol/B1: 2.56832  Sterimol/B2: 3.03734  Sterimol/B3: 4.74292
  Sterimol/B4: 6.56591  Sterimol/L: 19.8166 
 
 Surface and Volume Properties
  Accessible surface: 616.576  Positive charged surface: 345.289  Negative charged surface: 271.287  Volume: 346.625
  Hydrophobic surface: 429.82  Hydrophilic surface: 186.756
 
 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.