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CHEMDIV-ZINC04701003

 MMsINC code: MMs00942759
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-/m1/s1

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Potential Energy
Epot(MMFF94)=93.7933 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: 0.222527  Sterimol/B1: 2.49547  Sterimol/B2: 4.66547  Sterimol/B3: 6.67579
  Sterimol/B4: 7.15191  Sterimol/L: 14.3877 
 
 Surface and Volume Properties
  Accessible surface: 613.939  Positive charged surface: 312.35  Negative charged surface: 294.432  Volume: 379.75
  Hydrophobic surface: 499.052  Hydrophilic surface: 114.887
 
 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


MMs00942760
CHEMDIV-ZINC04701003