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CHEMDIV-ZINC05247209

 MMsINC code: MMs00995580
Type: Neutral
Formula: C13H18Cl2N2O2S
SMILES:   Clc1cc(S(=O)(=O)NC2CCCN(C2)CC)ccc1Cl
InChI:   InChI=1/C13H18Cl2N2O2S/c1-2-17-7-3-4-10(9-17)16-20(18,19)11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,2-4,7,9H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=21.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.271 g/mol  logS: -3.46892  SlogP: 2.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17614  Sterimol/B1: 3.09301  Sterimol/B2: 3.46928  Sterimol/B3: 5.0564
  Sterimol/B4: 6.86271  Sterimol/L: 13.0016 
 
 Surface and Volume Properties
  Accessible surface: 539.815  Positive charged surface: 283.761  Negative charged surface: 256.054  Volume: 288
  Hydrophobic surface: 439.341  Hydrophilic surface: 100.474
 
 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


MMs00995581
CHEMDIV-ZINC05247209