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ENAMINE-ZINC06582842

 MMsINC code: MMs01677269
Type: Neutral
Formula: C17H18N4O4S2
SMILES:   S(CC(=O)N1CC(=O)Nc2c1cccc2)c1ncc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C17H18N4O4S2/c1-20(2)27(24,25)12-7-8-16(18-9-12)26-11-17(23)21-10-15(22)19-13-5-3-4-6-14(13)21/h3-9H,10-11H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.487 g/mol  logS: -3.61433  SlogP: 1.4093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349994  Sterimol/B1: 2.15292  Sterimol/B2: 3.52999  Sterimol/B3: 4.96245
  Sterimol/B4: 6.3322  Sterimol/L: 19.4819 
 
 Surface and Volume Properties
  Accessible surface: 634.879  Positive charged surface: 397.843  Negative charged surface: 237.036  Volume: 347
  Hydrophobic surface: 431.812  Hydrophilic surface: 203.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.