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ENAMINE-ZINC02638437

 MMsINC code: MMs01267215
Type: Neutral
Formula: C23H21ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2Cc3c(CC2C(=O)Nc2ccc(cc2)C)cccc3)cc1
InChI:   InChI=1/C23H21ClN2O3S/c1-16-6-10-20(11-7-16)25-23(27)22-14-17-4-2-3-5-18(17)15-26(22)30(28,29)21-12-8-19(24)9-13-21/h2-13,22H,14-15H2,1H3,(H,25,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.951 g/mol  logS: -6.45485  SlogP: 4.66909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139449  Sterimol/B1: 3.936  Sterimol/B2: 4.08091  Sterimol/B3: 5.31195
  Sterimol/B4: 7.71152  Sterimol/L: 17.5283 
 
 Surface and Volume Properties
  Accessible surface: 666.023  Positive charged surface: 346.968  Negative charged surface: 319.055  Volume: 394.125
  Hydrophobic surface: 599.332  Hydrophilic surface: 66.691
 
 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.