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MAYBRIDGE-ZINC00106584

 MMsINC code: MMs02132622
Type: Neutral
Formula: C13H13ClNS+
SMILES:   Clc1ccc(cc1)C1[NH2+]CCc2sccc12
InChI:   InChI=1/C13H12ClNS/c14-10-3-1-9(2-4-10)13-11-6-8-16-12(11)5-7-15-13/h1-4,6,8,13,15H,5,7H2/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.773 g/mol  logS: -3.59372  SlogP: 2.70587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197343  Sterimol/B1: 2.90846  Sterimol/B2: 4.14074  Sterimol/B3: 4.7908
  Sterimol/B4: 5.60874  Sterimol/L: 13.0762 
 
 Surface and Volume Properties
  Accessible surface: 447.227  Positive charged surface: 241.007  Negative charged surface: 206.22  Volume: 232.625
  Hydrophobic surface: 410.757  Hydrophilic surface: 36.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02132623
MAYBRIDGE-ZINC00106584