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CHEMDIV-ZINC06809596

 MMsINC code: MMs01037232
Type: Neutral
Formula: C17H26ClN3O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N2CCN(CC2)C)cc1
InChI:   InChI=1/C17H26ClN3O2S/c1-20-10-12-21(13-11-20)17-5-3-2-4-16(17)19-24(22,23)15-8-6-14(18)7-9-15/h6-9,16-17,19H,2-5,10-13H2,1H3/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=63.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.933 g/mol  logS: -2.85769  SlogP: 2.1769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23911  Sterimol/B1: 2.76944  Sterimol/B2: 3.9262  Sterimol/B3: 4.94053
  Sterimol/B4: 7.62372  Sterimol/L: 12.8176 
 
 Surface and Volume Properties
  Accessible surface: 543.967  Positive charged surface: 361.044  Negative charged surface: 182.923  Volume: 341.625
  Hydrophobic surface: 466.205  Hydrophilic surface: 77.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01037233
CHEMDIV-ZINC06809596