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CHEMDIV-ZINC02740755

 MMsINC code: MMs00887313
Type: Neutral
Formula: C21H19ClN2OS2
SMILES:   Clc1c2c(sc1C(=O)Nc1sc3CC(CCc3c1C#N)CC)cc(cc2)C
InChI:   InChI=1/C21H19ClN2OS2/c1-3-12-5-7-13-15(10-23)21(27-17(13)9-12)24-20(25)19-18(22)14-6-4-11(2)8-16(14)26-19/h4,6,8,12H,3,5,7,9H2,1-2H3,(H,24,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=75.1905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.981 g/mol  logS: -8.65162  SlogP: 6.56344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106148  Sterimol/B1: 2.5505  Sterimol/B2: 3.11093  Sterimol/B3: 3.7408
  Sterimol/B4: 7.83998  Sterimol/L: 20.8013 
 
 Surface and Volume Properties
  Accessible surface: 653.104  Positive charged surface: 345.061  Negative charged surface: 302.577  Volume: 373.25
  Hydrophobic surface: 539.689  Hydrophilic surface: 113.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.