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ENAMINE-ZINC06602238

 MMsINC code: MMs01683386
Type: Neutral
Formula: C17H18N4O4S2
SMILES:   s1c2cc(NC(=O)C3=NN(C4CCS(=O)(=O)C4)C(=O)CC3)ccc2nc1C
InChI:   InChI=1/C17H18N4O4S2/c1-10-18-13-3-2-11(8-15(13)26-10)19-17(23)14-4-5-16(22)21(20-14)12-6-7-27(24,25)9-12/h2-3,8,12H,4-7,9H2,1H3,(H,19,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=82.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.487 g/mol  logS: -3.24345  SlogP: 1.70872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375526  Sterimol/B1: 3.57864  Sterimol/B2: 3.57961  Sterimol/B3: 5.23054
  Sterimol/B4: 5.88544  Sterimol/L: 17.838 
 
 Surface and Volume Properties
  Accessible surface: 633.021  Positive charged surface: 347.165  Negative charged surface: 285.856  Volume: 338.875
  Hydrophobic surface: 459.54  Hydrophilic surface: 173.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.