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PUBCHEM-ZINC00513710

 MMsINC code: MMs02697339
Type: Neutral
Formula: C18H16ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1c(cccc1C)CC)cccc2
InChI:   InChI=1/C18H16ClNOS/c1-3-12-8-6-7-11(2)16(12)20-18(21)17-15(19)13-9-4-5-10-14(13)22-17/h4-10H,3H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=78.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.851 g/mol  logS: -6.57867  SlogP: 5.67779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856728  Sterimol/B1: 2.48715  Sterimol/B2: 4.00216  Sterimol/B3: 4.78332
  Sterimol/B4: 7.84384  Sterimol/L: 16.0945 
 
 Surface and Volume Properties
  Accessible surface: 546.577  Positive charged surface: 264.892  Negative charged surface: 276.635  Volume: 306.375
  Hydrophobic surface: 509.78  Hydrophilic surface: 36.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.