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PUBCHEM-ZINC04762352

 MMsINC code: MMs03167714
Type: Neutral
Formula: C18H22ClN3O2S
SMILES:   ClC(C(=O)N(CCC(C)C)CC(=O)Nc1sccn1)c1ccccc1
InChI:   InChI=1/C18H22ClN3O2S/c1-13(2)8-10-22(12-15(23)21-18-20-9-11-25-18)17(24)16(19)14-6-4-3-5-7-14/h3-7,9,11,13,16H,8,10,12H2,1-2H3,(H,20,21,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=89.6394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.912 g/mol  logS: -5.21752  SlogP: 4.0319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909495  Sterimol/B1: 2.42093  Sterimol/B2: 2.53345  Sterimol/B3: 5.51993
  Sterimol/B4: 10.6078  Sterimol/L: 17.0282 
 
 Surface and Volume Properties
  Accessible surface: 631.467  Positive charged surface: 353.853  Negative charged surface: 277.613  Volume: 353.875
  Hydrophobic surface: 451.152  Hydrophilic surface: 180.315
 
 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: no related molecules available.