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ENAMINE-ZINC06053561

 MMsINC code: MMs01652236
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1
InChI:   InChI=1/C18H17N3O3S2/c22-18(13-6-7-16-17(10-13)25-12-19-16)20-14-4-3-5-15(11-14)26(23,24)21-8-1-2-9-21/h3-7,10-12H,1-2,8-9H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -4.50592  SlogP: 3.3331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750838  Sterimol/B1: 2.3631  Sterimol/B2: 3.57321  Sterimol/B3: 5.09229
  Sterimol/B4: 7.85828  Sterimol/L: 18.6579 
 
 Surface and Volume Properties
  Accessible surface: 616.027  Positive charged surface: 354.318  Negative charged surface: 261.709  Volume: 337.25
  Hydrophobic surface: 464.609  Hydrophilic surface: 151.418
 
 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.