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PUBCHEM-ZINC04631789

 MMsINC code: MMs03143636
Type: Neutral
Formula: C15H18Cl2N2S
SMILES:   Clc1cc(Cl)ccc1CC(n1ccnc1)CSCCC
InChI:   InChI=1/C15H18Cl2N2S/c1-2-7-20-10-14(19-6-5-18-11-19)8-12-3-4-13(16)9-15(12)17/h3-6,9,11,14H,2,7-8,10H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=39.3402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.295 g/mol  logS: -4.70192  SlogP: 5.21237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827987  Sterimol/B1: 3.51194  Sterimol/B2: 3.63898  Sterimol/B3: 4.74778
  Sterimol/B4: 5.65349  Sterimol/L: 17.5882 
 
 Surface and Volume Properties
  Accessible surface: 556.954  Positive charged surface: 313.582  Negative charged surface: 243.373  Volume: 305.375
  Hydrophobic surface: 486.38  Hydrophilic surface: 70.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.