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CHEMDIV-ZINC02479103

 MMsINC code: MMs00879985
Type: Neutral
Formula: C17H22ClN3OS
SMILES:   Clc1c2c(sc1C(=O)NCCCN1CCN(CC1)C)cccc2
InChI:   InChI=1/C17H22ClN3OS/c1-20-9-11-21(12-10-20)8-4-7-19-17(22)16-15(18)13-5-2-3-6-14(13)23-16/h2-3,5-6H,4,7-12H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=64.5038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.902 g/mol  logS: -4.06504  SlogP: 2.922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016768  Sterimol/B1: 3.04318  Sterimol/B2: 3.09195  Sterimol/B3: 3.29593
  Sterimol/B4: 6.42249  Sterimol/L: 20.4837 
 
 Surface and Volume Properties
  Accessible surface: 622.122  Positive charged surface: 419.13  Negative charged surface: 197.573  Volume: 330.125
  Hydrophobic surface: 578.698  Hydrophilic surface: 43.424
 
 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


MMs00879986
CHEMDIV-ZINC02479103