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ENAMINE-ZINC02627140

 MMsINC code: MMs01259583
Type: Neutral
Formula: C23H22N4O4S2
SMILES:   S1C=Cn2cc(nc12)-c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1
InChI:   InChI=1/C23H22N4O4S2/c1-16-2-7-19(33(29,30)27-8-11-31-12-9-27)14-20(16)22(28)24-18-5-3-17(4-6-18)21-15-26-10-13-32-23(26)25-21/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=133.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.585 g/mol  logS: -6.14283  SlogP: 3.66562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297078  Sterimol/B1: 2.24332  Sterimol/B2: 2.98196  Sterimol/B3: 4.25355
  Sterimol/B4: 9.77201  Sterimol/L: 22.6856 
 
 Surface and Volume Properties
  Accessible surface: 740.516  Positive charged surface: 417.204  Negative charged surface: 323.312  Volume: 421.5
  Hydrophobic surface: 603.803  Hydrophilic surface: 136.713
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.