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KEYORGANICS-ZINC03116628

 MMsINC code: MMs02112594
Type: Neutral
Formula: C16H10Cl2N2O2S
SMILES:   Clc1cc(cc(Cl)c1)C(Oc1nc(sc1C)-c1cccnc1)=O
InChI:   InChI=1/C16H10Cl2N2O2S/c1-9-14(20-15(23-9)10-3-2-4-19-8-10)22-16(21)11-5-12(17)7-13(18)6-11/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.24 g/mol  logS: -5.88932  SlogP: 5.03952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00322187  Sterimol/B1: 2.19101  Sterimol/B2: 2.28052  Sterimol/B3: 2.51193
  Sterimol/B4: 9.86653  Sterimol/L: 16.5994 
 
 Surface and Volume Properties
  Accessible surface: 575.87  Positive charged surface: 261.517  Negative charged surface: 314.353  Volume: 304.25
  Hydrophobic surface: 511.55  Hydrophilic surface: 64.32
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.