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NCID-ZINC01873005

 MMsINC code: MMs02376929
Type: Neutral
Formula: C5H7N3S
SMILES:   S=C1N=C(N)C(=CN1)C
InChI:   InChI=1/C5H7N3S/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.94672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.198 g/mol  logS: -1.86572  SlogP: 0.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284995  Sterimol/B1: 2.37381  Sterimol/B2: 2.37629  Sterimol/B3: 2.85133
  Sterimol/B4: 5.07538  Sterimol/L: 9.85011 
 
 Surface and Volume Properties
  Accessible surface: 302.454  Positive charged surface: 153.593  Negative charged surface: 148.861  Volume: 127.75
  Hydrophobic surface: 116.24  Hydrophilic surface: 186.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.