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ASINEX-ZINC01329742

MMsINC code: MMs00236816

Type: Neutral
Formula: C18H18N4O4S2
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1oc(nn1)-c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C18H18N4O4S2/c1-12-4-3-5-15(10-12)19-16(23)11-27-18-21-20-17(26-18)13-6-8-14(9-7-13)22-28(2,24)25/h3-10,22H,11H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=74.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.498 g/mol  logS: -7.28338  SlogP: 3.14732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129725  Sterimol/B1: 2.75687  Sterimol/B2: 3.05835  Sterimol/B3: 3.60224
  Sterimol/B4: 5.65413  Sterimol/L: 24.0434 
 
 Surface and Volume Properties
  Accessible surface: 688.995  Positive charged surface: 364.724  Negative charged surface: 324.27  Volume: 362.125
  Hydrophobic surface: 448.207  Hydrophilic surface: 240.788
 
 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.