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IFLAB-ZINC02694948

 MMsINC code: MMs01994857
Type: Neutral
Formula: C21H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCCC3)ccc2nc1NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C21H21N3O3S2/c25-20(12-9-16-7-3-1-4-8-16)23-21-22-18-11-10-17(15-19(18)28-21)29(26,27)24-13-5-2-6-14-24/h1,3-4,7-12,15H,2,5-6,13-14H2,(H,22,23,25)/b12-9+

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Potential Energy
Epot(MMFF94)=55.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -5.81525  SlogP: 4.1228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283554  Sterimol/B1: 3.37999  Sterimol/B2: 4.0433  Sterimol/B3: 4.25571
  Sterimol/B4: 4.82572  Sterimol/L: 22.8651 
 
 Surface and Volume Properties
  Accessible surface: 701.321  Positive charged surface: 389.585  Negative charged surface: 311.736  Volume: 383.625
  Hydrophobic surface: 569.499  Hydrophilic surface: 131.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.