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CHEMBRIDGE-ZINC04840718

 MMsINC code: MMs00798004
Type: Neutral
Formula: C15H21ClN2O2S
SMILES:   Clc1ccc(SC(C(=O)NCCN2CCOCC2)C)cc1
InChI:   InChI=1/C15H21ClN2O2S/c1-12(21-14-4-2-13(16)3-5-14)15(19)17-6-7-18-8-10-20-11-9-18/h2-5,12H,6-11H2,1H3,(H,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=79.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.864 g/mol  logS: -3.82972  SlogP: 2.269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824664  Sterimol/B1: 1.969  Sterimol/B2: 2.86405  Sterimol/B3: 4.13046
  Sterimol/B4: 10.1039  Sterimol/L: 15.3155 
 
 Surface and Volume Properties
  Accessible surface: 586.535  Positive charged surface: 372.103  Negative charged surface: 214.431  Volume: 307.375
  Hydrophobic surface: 488.807  Hydrophilic surface: 97.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00798005
CHEMBRIDGE-ZINC04840718