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PUBCHEM-ZINC00659121

 MMsINC code: MMs02722193
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)c2ccoc2C)cc1
InChI:   InChI=1/C18H18N4O4S/c1-11-10-12(2)20-18(19-11)22-27(24,25)15-6-4-14(5-7-15)21-17(23)16-8-9-26-13(16)3/h4-10H,1-3H3,(H,21,23)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=20.6845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -5.06013  SlogP: 3.04796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603074  Sterimol/B1: 2.60839  Sterimol/B2: 2.69559  Sterimol/B3: 5.57463
  Sterimol/B4: 8.11843  Sterimol/L: 18.0843 
 
 Surface and Volume Properties
  Accessible surface: 621.989  Positive charged surface: 329.338  Negative charged surface: 292.652  Volume: 343.25
  Hydrophobic surface: 467.471  Hydrophilic surface: 154.518
 
 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.