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APOLLO-ZINC00158841

 MMsINC code: MMs00045144
Type: Neutral
Formula: C9H10N3S+
SMILES:   s1nnc(c1)-c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.266 g/mol  logS: -2.11486  SlogP: 1.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466463  Sterimol/B1: 2.24276  Sterimol/B2: 2.51625  Sterimol/B3: 3.1914
  Sterimol/B4: 4.849  Sterimol/L: 13.4048 
 
 Surface and Volume Properties
  Accessible surface: 389.373  Positive charged surface: 263.143  Negative charged surface: 126.23  Volume: 182
  Hydrophobic surface: 263.297  Hydrophilic surface: 126.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00045145
APOLLO-ZINC00158841