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CHEMBRIDGE-ZINC04832632

 MMsINC code: MMs00795164
Type: Neutral
Formula: C15H23ClN2OS
SMILES:   Clc1ccc(SCCCNCCN2CCOCC2)cc1
InChI:   InChI=1/C15H23ClN2OS/c16-14-2-4-15(5-3-14)20-13-1-6-17-7-8-18-9-11-19-12-10-18/h2-5,17H,1,6-13H2

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Potential Energy
Epot(MMFF94)=59.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.881 g/mol  logS: -3.29865  SlogP: 2.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197341  Sterimol/B1: 2.72913  Sterimol/B2: 2.97594  Sterimol/B3: 3.37911
  Sterimol/B4: 5.25539  Sterimol/L: 20.5907 
 
 Surface and Volume Properties
  Accessible surface: 597.689  Positive charged surface: 407.975  Negative charged surface: 189.715  Volume: 307.875
  Hydrophobic surface: 530.759  Hydrophilic surface: 66.93
 
 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


MMs00795165
CHEMBRIDGE-ZINC04832632