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AURORAFEINCHEMIE-ZINC01454651

 MMsINC code: MMs00448479
Type: Neutral
Formula: C10H8N3S+
SMILES:   s1cccc1-c1[nH+]c2n(c1)C=CC=N2
InChI:   InChI=1/C10H7N3S/c1-3-9(14-6-1)8-7-13-5-2-4-11-10(13)12-8/h1-7H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.10918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.261 g/mol  logS: -3.05644  SlogP: 2.2173  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13577e-07  Sterimol/B1: 2.18196  Sterimol/B2: 2.18804  Sterimol/B3: 3.00936
  Sterimol/B4: 4.3601  Sterimol/L: 13.1653 
 
 Surface and Volume Properties
  Accessible surface: 381.526  Positive charged surface: 240.171  Negative charged surface: 141.354  Volume: 187.75
  Hydrophobic surface: 263.773  Hydrophilic surface: 117.753
 
 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


MMs00448480
AURORAFEINCHEMIE-ZINC01454651