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PUBCHEM-ZINC03631733

 MMsINC code: MMs03027797
Type: Neutral
Formula: C15H20ClNOS
SMILES:   Clc1cc2c(scc2CN(C(C)(C)C)CCO)cc1
InChI:   InChI=1/C15H20ClNOS/c1-15(2,3)17(6-7-18)9-11-10-19-14-5-4-12(16)8-13(11)14/h4-5,8,10,18H,6-7,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=97.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.85 g/mol  logS: -4.27014  SlogP: 4.4139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272726  Sterimol/B1: 3.4116  Sterimol/B2: 4.38493  Sterimol/B3: 5.39368
  Sterimol/B4: 5.85524  Sterimol/L: 12.6939 
 
 Surface and Volume Properties
  Accessible surface: 499.986  Positive charged surface: 267.954  Negative charged surface: 228.776  Volume: 283.5
  Hydrophobic surface: 410.485  Hydrophilic surface: 89.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03027798
PUBCHEM-ZINC03631733