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CHEMBRIDGE-ZINC03613353

 MMsINC code: MMs00753924
Type: Neutral
Formula: C12H17ClN2O2S
SMILES:   Clc1sc(cc1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C12H17ClN2O2S/c13-11-3-2-10(18-11)12(16)14-4-1-5-15-6-8-17-9-7-15/h2-3H,1,4-9H2,(H,14,16)

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Potential Energy
Epot(MMFF94)=37.1907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.799 g/mol  logS: -2.77437  SlogP: 1.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300103  Sterimol/B1: 3.04636  Sterimol/B2: 3.21327  Sterimol/B3: 3.32056
  Sterimol/B4: 5.56975  Sterimol/L: 16.9801 
 
 Surface and Volume Properties
  Accessible surface: 527.078  Positive charged surface: 329.131  Negative charged surface: 197.948  Volume: 260
  Hydrophobic surface: 465.899  Hydrophilic surface: 61.179
 
 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


MMs00753925
CHEMBRIDGE-ZINC03613353