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CHEMDIV-ZINC06809605

 MMsINC code: MMs01037250
Type: Neutral
Formula: C19H29ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C19H29ClN2O2S/c1-14-11-15(2)13-22(12-14)19-6-4-3-5-18(19)21-25(23,24)17-9-7-16(20)8-10-17/h7-10,14-15,18-19,21H,3-6,11-13H2,1-2H3/t14-,15-,18+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=64.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.972 g/mol  logS: -3.96865  SlogP: 3.9074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336875  Sterimol/B1: 2.05418  Sterimol/B2: 3.46403  Sterimol/B3: 6.86802
  Sterimol/B4: 6.95067  Sterimol/L: 13.6474 
 
 Surface and Volume Properties
  Accessible surface: 547.564  Positive charged surface: 336.075  Negative charged surface: 211.489  Volume: 362.5
  Hydrophobic surface: 461.957  Hydrophilic surface: 85.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01037251
CHEMDIV-ZINC06809605