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OTAVA-ZINC05012471

 MMsINC code: MMs02587087
Type: Neutral
Formula: C18H12Cl3N2S+
SMILES:   Clc1cc(Cl)ccc1CC=1Sc2[nH+]c(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/p+1

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Potential Energy
Epot(MMFF94)=65.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.733 g/mol  logS: -7.80053  SlogP: 6.07617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596162  Sterimol/B1: 2.74606  Sterimol/B2: 4.08046  Sterimol/B3: 4.57621
  Sterimol/B4: 6.04671  Sterimol/L: 19.5805 
 
 Surface and Volume Properties
  Accessible surface: 602.513  Positive charged surface: 264.482  Negative charged surface: 338.03  Volume: 333.375
  Hydrophobic surface: 535.648  Hydrophilic surface: 66.865
 
 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


MMs02587088
OTAVA-ZINC05012471