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CHEMDIV-ZINC06877708

 MMsINC code: MMs01053204
Type: Neutral
Formula: C9H10N3S+
SMILES:   S(CC=C)c1[nH+]c2ncccc2[nH]1
InChI:   InChI=1/C9H9N3S/c1-2-6-13-9-11-7-4-3-5-10-8(7)12-9/h2-5H,1,6H2,(H,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.266 g/mol  logS: -3.87848  SlogP: 1.6551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345204  Sterimol/B1: 2.16685  Sterimol/B2: 2.96088  Sterimol/B3: 3.92875
  Sterimol/B4: 4.29538  Sterimol/L: 14.061 
 
 Surface and Volume Properties
  Accessible surface: 407.583  Positive charged surface: 260.932  Negative charged surface: 146.651  Volume: 184.875
  Hydrophobic surface: 219.863  Hydrophilic surface: 187.72
 
 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


MMs01053205
CHEMDIV-ZINC06877708