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CHEMDIV-ZINC04359158

 MMsINC code: MMs00934405
Type: Neutral
Formula: C16H15ClFN3OS2
SMILES:   Clc1sc(cc1)C(=O)N(CCN(C)C)c1sc2cc(F)ccc2n1
InChI:   InChI=1/C16H15ClFN3OS2/c1-20(2)7-8-21(15(22)12-5-6-14(17)23-12)16-19-11-4-3-10(18)9-13(11)24-16/h3-6,9H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.899 g/mol  logS: -5.58082  SlogP: 4.3587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418714  Sterimol/B1: 2.22487  Sterimol/B2: 2.30021  Sterimol/B3: 4.0913
  Sterimol/B4: 8.94063  Sterimol/L: 16.8432 
 
 Surface and Volume Properties
  Accessible surface: 575.88  Positive charged surface: 311.924  Negative charged surface: 263.956  Volume: 318
  Hydrophobic surface: 517.854  Hydrophilic surface: 58.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00934406
CHEMDIV-ZINC04359158