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ASINEX-ZINC01329849

 MMsINC code: MMs00236881
Type: Neutral
Formula: C19H18N4O4S2
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1oc(nn1)-c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C19H18N4O4S2/c1-29(25,26)22-15-8-6-14(7-9-15)18-20-21-19(27-18)28-12-17(24)23-11-10-13-4-2-3-5-16(13)23/h2-9,22H,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=88.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.509 g/mol  logS: -6.88734  SlogP: 2.78947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179676  Sterimol/B1: 2.37762  Sterimol/B2: 4.24347  Sterimol/B3: 4.58124
  Sterimol/B4: 6.02582  Sterimol/L: 21.364 
 
 Surface and Volume Properties
  Accessible surface: 680.102  Positive charged surface: 361.741  Negative charged surface: 318.361  Volume: 366.375
  Hydrophobic surface: 446.001  Hydrophilic surface: 234.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.