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IBS-ZINC06720023

 MMsINC code: MMs01967230
Type: Neutral
Formula: C17H20N4O4S2
SMILES:   s1c2c(nc1C)CCN(C2)C(=O)CNS(=O)(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H20N4O4S2/c1-11(22)19-13-3-5-14(6-4-13)27(24,25)18-9-17(23)21-8-7-15-16(10-21)26-12(2)20-15/h3-6,18H,7-10H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=53.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.503 g/mol  logS: -2.61842  SlogP: 1.53949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650823  Sterimol/B1: 2.04634  Sterimol/B2: 3.68817  Sterimol/B3: 3.74018
  Sterimol/B4: 10.5466  Sterimol/L: 16.8002 
 
 Surface and Volume Properties
  Accessible surface: 658.058  Positive charged surface: 385.218  Negative charged surface: 272.84  Volume: 351.875
  Hydrophobic surface: 475.131  Hydrophilic surface: 182.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.