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PUBCHEM-ZINC02794517

 MMsINC code: MMs02928308
Type: Neutral
Formula: C18H20N4O4S
SMILES:   S(=O)(=O)(Nc1cnn(C)c1C(=O)NCc1occc1)c1cc(ccc1C)C
InChI:   InChI=1/C18H20N4O4S/c1-12-6-7-13(2)16(9-12)27(24,25)21-15-11-20-22(3)17(15)18(23)19-10-14-5-4-8-26-14/h4-9,11,21H,10H2,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=42.7636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.448 g/mol  logS: -3.82968  SlogP: 2.98634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296161  Sterimol/B1: 2.35664  Sterimol/B2: 3.95372  Sterimol/B3: 7.29515
  Sterimol/B4: 7.64729  Sterimol/L: 13.5585 
 
 Surface and Volume Properties
  Accessible surface: 603.297  Positive charged surface: 348.611  Negative charged surface: 254.686  Volume: 349.5
  Hydrophobic surface: 466.769  Hydrophilic surface: 136.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.