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CHEMDIV-ZINC04701001

 MMsINC code: MMs00942755
Type: Neutral
Formula: C22H23ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2c3c4c(cccc4ccc3)C2N(CC)CC)cc1
InChI:   InChI=1/C22H23ClN2O2S/c1-3-25(4-2)22-19-10-6-8-15-7-5-9-18(20(15)19)21(22)24-28(26,27)17-13-11-16(23)12-14-17/h5-14,21-22,24H,3-4H2,1-2H3/t21-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=121.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.957 g/mol  logS: -6.27764  SlogP: 5.1003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148091  Sterimol/B1: 2.80148  Sterimol/B2: 3.38227  Sterimol/B3: 5.81679
  Sterimol/B4: 8.09118  Sterimol/L: 15.6677 
 
 Surface and Volume Properties
  Accessible surface: 588.539  Positive charged surface: 287.555  Negative charged surface: 292.118  Volume: 375.625
  Hydrophobic surface: 491.573  Hydrophilic surface: 96.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00942756
CHEMDIV-ZINC04701001