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ENAMINE-ZINC00309238

 MMsINC code: MMs01228307
Type: Neutral
Formula: C10H13ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)N2CCNCC2)cc1
InChI:   InChI=1/C10H13ClN2O2S/c11-9-1-3-10(4-2-9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8H2

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Potential Energy
Epot(MMFF94)=43.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.745 g/mol  logS: -1.94851  SlogP: 0.9339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113596  Sterimol/B1: 2.41993  Sterimol/B2: 3.61181  Sterimol/B3: 3.79569
  Sterimol/B4: 4.81798  Sterimol/L: 13.3168 
 
 Surface and Volume Properties
  Accessible surface: 435.625  Positive charged surface: 248.126  Negative charged surface: 187.499  Volume: 221.875
  Hydrophobic surface: 353.775  Hydrophilic surface: 81.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01228308
ENAMINE-ZINC00309238