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ENAMINE-ZINC04485000

 MMsINC code: MMs01541157
Type: Neutral
Formula: C9H7ClN3S+
SMILES:   Clc1cc2[nH+]c(SCC#N)[nH]c2cc1
InChI:   InChI=1/C9H6ClN3S/c10-6-1-2-7-8(5-6)13-9(12-7)14-4-3-11/h1-2,5H,4H2,(H,12,13)/p+1

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Potential Energy
Epot(MMFF94)=2.56339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.695 g/mol  logS: -4.51499  SlogP: 2.25108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412863  Sterimol/B1: 2.37418  Sterimol/B2: 3.31023  Sterimol/B3: 3.72252
  Sterimol/B4: 4.72225  Sterimol/L: 14.7811 
 
 Surface and Volume Properties
  Accessible surface: 415.907  Positive charged surface: 202.206  Negative charged surface: 213.701  Volume: 192.375
  Hydrophobic surface: 215.398  Hydrophilic surface: 200.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01541158
ENAMINE-ZINC04485000