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APOLLO-ZINC00121243

 MMsINC code: MMs00043020
Type: Neutral
Formula: C10H12ClN2S+
SMILES:   Clc1cc2[nH+]c(S)n(c2cc1)C(C)C
InChI:   InChI=1/C10H11ClN2S/c1-6(2)13-9-4-3-7(11)5-8(9)12-10(13)14/h3-6H,1-2H3,(H,12,14)/p+1

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Potential Energy
Epot(MMFF94)=7.93965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.739 g/mol  logS: -4.68263  SlogP: 3.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129561  Sterimol/B1: 2.38644  Sterimol/B2: 3.42379  Sterimol/B3: 4.88283
  Sterimol/B4: 5.33004  Sterimol/L: 12.1092 
 
 Surface and Volume Properties
  Accessible surface: 418.253  Positive charged surface: 217.65  Negative charged surface: 200.603  Volume: 208.875
  Hydrophobic surface: 296.644  Hydrophilic surface: 121.609
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00043021
APOLLO-ZINC00121243