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PUBCHEM-ZINC04231553

 MMsINC code: MMs03104995
Type: Neutral
Formula: C16H14ClN3O2S2
SMILES:   Clc1sc(cc1)C(=O)\N=C/1\Sc2cc(NC(=O)C)ccc2N\1CC
InChI:   InChI=1/C16H14ClN3O2S2/c1-3-20-11-5-4-10(18-9(2)21)8-13(11)24-16(20)19-15(22)12-6-7-14(17)23-12/h4-8H,3H2,1-2H3,(H,18,21)/b19-16+

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Potential Energy
Epot(MMFF94)=96.7029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.892 g/mol  logS: -5.75033  SlogP: 4.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753381  Sterimol/B1: 2.04088  Sterimol/B2: 3.52758  Sterimol/B3: 4.72651
  Sterimol/B4: 8.91725  Sterimol/L: 16.7363 
 
 Surface and Volume Properties
  Accessible surface: 579.87  Positive charged surface: 254.376  Negative charged surface: 325.494  Volume: 319.75
  Hydrophobic surface: 417.701  Hydrophilic surface: 162.169
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.