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CHEMDIV-ZINC04969486

 MMsINC code: MMs00975168
Type: Neutral
Formula: C16H13ClN4O3S2
SMILES:   Clc1cc(NC(=O)CSc2oc(nn2)CNC(=O)c2sccc2)ccc1
InChI:   InChI=1/C16H13ClN4O3S2/c17-10-3-1-4-11(7-10)19-13(22)9-26-16-21-20-14(24-16)8-18-15(23)12-5-2-6-25-12/h1-7H,8-9H2,(H,18,23)(H,19,22)

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Potential Energy
Epot(MMFF94)=58.8098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.89 g/mol  logS: -6.57263  SlogP: 3.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178483  Sterimol/B1: 2.62893  Sterimol/B2: 3.41084  Sterimol/B3: 4.0484
  Sterimol/B4: 6.02049  Sterimol/L: 22.8992 
 
 Surface and Volume Properties
  Accessible surface: 664.435  Positive charged surface: 290.822  Negative charged surface: 373.614  Volume: 336.375
  Hydrophobic surface: 454.69  Hydrophilic surface: 209.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.