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PUBCHEM-ZINC03656862

 MMsINC code: MMs03035314
Type: Neutral
Formula: C17H15ClN2O2S2
SMILES:   Clc1cc(NCN2C(=O)/C(/SC2=S)=C\c2oc(cc2)C)c(cc1)C
InChI:   InChI=1/C17H15ClN2O2S2/c1-10-3-5-12(18)7-14(10)19-9-20-16(21)15(24-17(20)23)8-13-6-4-11(2)22-13/h3-8,19H,9H2,1-2H3/b15-8-

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Potential Energy
Epot(MMFF94)=46.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.904 g/mol  logS: -6.49397  SlogP: 4.82064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101029  Sterimol/B1: 2.39539  Sterimol/B2: 4.28549  Sterimol/B3: 5.68133
  Sterimol/B4: 7.55475  Sterimol/L: 15.4022 
 
 Surface and Volume Properties
  Accessible surface: 604.176  Positive charged surface: 276.328  Negative charged surface: 327.847  Volume: 330.375
  Hydrophobic surface: 469.795  Hydrophilic surface: 134.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.