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ENAMINE-ZINC03231514

 MMsINC code: MMs01319365
Type: Neutral
Formula: C20H18ClN3OS2
SMILES:   Clc1ccc(-n2nc(c3cc(sc23)C(=O)NC(Cc2sccc2)C)C)cc1
InChI:   InChI=1/C20H18ClN3OS2/c1-12(10-16-4-3-9-26-16)22-19(25)18-11-17-13(2)23-24(20(17)27-18)15-7-5-14(21)6-8-15/h3-9,11-12H,10H2,1-2H3,(H,22,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=91.8831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.969 g/mol  logS: -7.1137  SlogP: 5.47129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147108  Sterimol/B1: 2.12821  Sterimol/B2: 4.48101  Sterimol/B3: 5.6394
  Sterimol/B4: 10.5549  Sterimol/L: 16.0446 
 
 Surface and Volume Properties
  Accessible surface: 670.522  Positive charged surface: 301.793  Negative charged surface: 363.052  Volume: 372.25
  Hydrophobic surface: 606.667  Hydrophilic surface: 63.855
 
 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.