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PUBCHEM-ZINC06603873

 MMsINC code: MMs03817311
Type: Neutral
Formula: C15H18ClN3OS
SMILES:   Clc1cc(ccc1)CCNC(=O)c1nc(sc1)C(N)CC
InChI:   InChI=1/C15H18ClN3OS/c1-2-12(17)15-19-13(9-21-15)14(20)18-7-6-10-4-3-5-11(16)8-10/h3-5,8-9,12H,2,6-7,17H2,1H3,(H,18,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=46.2388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.848 g/mol  logS: -3.14294  SlogP: 3.27427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510097  Sterimol/B1: 2.24928  Sterimol/B2: 3.30051  Sterimol/B3: 4.7568
  Sterimol/B4: 7.26331  Sterimol/L: 17.7803 
 
 Surface and Volume Properties
  Accessible surface: 588.465  Positive charged surface: 317.728  Negative charged surface: 270.738  Volume: 299.375
  Hydrophobic surface: 462.072  Hydrophilic surface: 126.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.