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OTAVA-ZINC05020490

 MMsINC code: MMs02587673
Type: Neutral
Formula: C18H12Cl2FN2S+
SMILES:   Clc1c(cccc1Cl)CC=1Sc2[nH+]c(cn2C=1)-c1ccc(F)cc1
InChI:   InChI=1/C18H11Cl2FN2S/c19-15-3-1-2-12(17(15)20)8-14-9-23-10-16(22-18(23)24-14)11-4-6-13(21)7-5-11/h1-7,9-10H,8H2/p+1

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Potential Energy
Epot(MMFF94)=71.6493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.278 g/mol  logS: -7.36122  SlogP: 5.56187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06273  Sterimol/B1: 2.47713  Sterimol/B2: 2.82689  Sterimol/B3: 4.93712
  Sterimol/B4: 6.18912  Sterimol/L: 18.1892 
 
 Surface and Volume Properties
  Accessible surface: 592.912  Positive charged surface: 289.442  Negative charged surface: 303.469  Volume: 321.75
  Hydrophobic surface: 519.875  Hydrophilic surface: 73.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02587674
OTAVA-ZINC05020490