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PUBCHEM-ZINC05900419

 MMsINC code: MMs03435754
Type: Ionized
Formula: C7H11N2S+
SMILES:   S(CC[NH3+])c1ncccc1
InChI:   InChI=1/C7H10N2S/c8-4-6-10-7-3-1-2-5-9-7/h1-3,5H,4,6,8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.245 g/mol  logS: -1.12637  SlogP: 0.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234776  Sterimol/B1: 2.37864  Sterimol/B2: 2.38144  Sterimol/B3: 3.27021
  Sterimol/B4: 4.59194  Sterimol/L: 12.2216 
 
 Surface and Volume Properties
  Accessible surface: 362.303  Positive charged surface: 266.273  Negative charged surface: 96.0292  Volume: 156
  Hydrophobic surface: 234.82  Hydrophilic surface: 127.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03435753
PUBCHEM-ZINC05900419