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PUBCHEM-ZINC01095628

 MMsINC code: MMs02768903
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1ccc(nc1)NC(=O)C1N(S(=O)(=O)c2cc3c(cc2)cccc3)CCC1
InChI:   InChI=1/C20H18ClN3O3S/c21-16-8-10-19(22-13-16)23-20(25)18-6-3-11-24(18)28(26,27)17-9-7-14-4-1-2-5-15(14)12-17/h1-2,4-5,7-10,12-13,18H,3,6,11H2,(H,22,23,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=92.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.901 g/mol  logS: -5.51254  SlogP: 3.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822109  Sterimol/B1: 3.05314  Sterimol/B2: 3.63243  Sterimol/B3: 5.00651
  Sterimol/B4: 8.62796  Sterimol/L: 17.6857 
 
 Surface and Volume Properties
  Accessible surface: 635.58  Positive charged surface: 336.581  Negative charged surface: 288.221  Volume: 359.625
  Hydrophobic surface: 545.283  Hydrophilic surface: 90.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.