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NCID-ZINC00382874

 MMsINC code: MMs02214514
Type: Neutral
Formula: C8H8ClN2S+
SMILES:   Clc1cc2[nH+]c(SC)[nH]c2cc1
InChI:   InChI=1/C8H7ClN2S/c1-12-8-10-6-3-2-5(9)4-7(6)11-8/h2-4H,1H3,(H,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.030866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.685 g/mol  logS: -4.13762  SlogP: 2.3573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509223  Sterimol/B1: 2.06651  Sterimol/B2: 3.86337  Sterimol/B3: 3.90398
  Sterimol/B4: 4.12951  Sterimol/L: 12.8135 
 
 Surface and Volume Properties
  Accessible surface: 380.999  Positive charged surface: 186.323  Negative charged surface: 194.676  Volume: 175.125
  Hydrophobic surface: 266.516  Hydrophilic surface: 114.483
 
 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


MMs02214515
NCID-ZINC00382874