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ENAMINE-ZINC02642755

 MMsINC code: MMs01269922
Type: Neutral
Formula: C24H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2Cc3c(CC2C(=O)NCCc2ccccc2)cccc3)cc1
InChI:   InChI=1/C24H23ClN2O3S/c25-21-10-12-22(13-11-21)31(29,30)27-17-20-9-5-4-8-19(20)16-23(27)24(28)26-15-14-18-6-2-1-3-7-18/h1-13,23H,14-17H2,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.978 g/mol  logS: -5.98644  SlogP: 4.08084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101163  Sterimol/B1: 3.82568  Sterimol/B2: 5.13009  Sterimol/B3: 5.15037
  Sterimol/B4: 6.95957  Sterimol/L: 18.5254 
 
 Surface and Volume Properties
  Accessible surface: 709.024  Positive charged surface: 369.283  Negative charged surface: 339.741  Volume: 410.625
  Hydrophobic surface: 639.59  Hydrophilic surface: 69.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.