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CHEMDIV-ZINC06810500

 MMsINC code: MMs01038185
Type: Neutral
Formula: C16H15ClN4O2S2
SMILES:   Clc1cnc(SCC)nc1C(=O)Nc1sc2cc(OCC)ccc2n1
InChI:   InChI=1/C16H15ClN4O2S2/c1-3-23-9-5-6-11-12(7-9)25-16(19-11)21-14(22)13-10(17)8-18-15(20-13)24-4-2/h5-8H,3-4H2,1-2H3,(H,19,21,22)

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Potential Energy
Epot(MMFF94)=57.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.907 g/mol  logS: -6.75973  SlogP: 4.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00448408  Sterimol/B1: 2.37566  Sterimol/B2: 2.37641  Sterimol/B3: 3.38236
  Sterimol/B4: 6.50773  Sterimol/L: 22.4094 
 
 Surface and Volume Properties
  Accessible surface: 654.329  Positive charged surface: 382.624  Negative charged surface: 271.705  Volume: 338.375
  Hydrophobic surface: 465.719  Hydrophilic surface: 188.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.