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IFLAB-ZINC02723699

 MMsINC code: MMs02002724
Type: Neutral
Formula: C19H15ClN4OS2
SMILES:   Clc1ccc(-n2ccnc2SCC(=O)Nc2sc3cc(ccc3n2)C)cc1
InChI:   InChI=1/C19H15ClN4OS2/c1-12-2-7-15-16(10-12)27-18(22-15)23-17(25)11-26-19-21-8-9-24(19)14-5-3-13(20)4-6-14/h2-10H,11H2,1H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=85.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.941 g/mol  logS: -7.8216  SlogP: 5.17462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138036  Sterimol/B1: 3.00381  Sterimol/B2: 3.23922  Sterimol/B3: 5.96151
  Sterimol/B4: 6.46845  Sterimol/L: 19.374 
 
 Surface and Volume Properties
  Accessible surface: 679.513  Positive charged surface: 351.585  Negative charged surface: 327.928  Volume: 360.75
  Hydrophobic surface: 547.651  Hydrophilic surface: 131.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.