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OTAVA-ZINC05012471

 MMsINC code: MMs02587088
Type: Tautomer
Formula: C18H11Cl3N2S
SMILES:   Clc1cc(Cl)ccc1CC=1Sc2nc(cn2C=1)-c1ccc(Cl)cc1
InChI:   InChI=1/C18H11Cl3N2S/c19-13-4-1-11(2-5-13)17-10-23-9-15(24-18(23)22-17)7-12-3-6-14(20)8-16(12)21/h1-6,8-10H,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.725 g/mol  logS: -7.82492  SlogP: 6.65707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699486  Sterimol/B1: 2.91269  Sterimol/B2: 4.36814  Sterimol/B3: 4.71125
  Sterimol/B4: 5.80618  Sterimol/L: 18.9891 
 
 Surface and Volume Properties
  Accessible surface: 594.701  Positive charged surface: 215.753  Negative charged surface: 378.948  Volume: 328.625
  Hydrophobic surface: 550.965  Hydrophilic surface: 43.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02587087
OTAVA-ZINC05012471