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NCID-ZINC01685875

 MMsINC code: MMs02318976
Type: Neutral
Formula: C5H7N3OS
SMILES:   S(C)C1=CNC(=O)N=C1N
InChI:   InChI=1/C5H7N3OS/c1-10-3-2-7-5(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)=12.3119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.197 g/mol  logS: -1.67124  SlogP: 0.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218728  Sterimol/B1: 2.37368  Sterimol/B2: 2.37642  Sterimol/B3: 4.07859
  Sterimol/B4: 4.21757  Sterimol/L: 10.2936 
 
 Surface and Volume Properties
  Accessible surface: 316.014  Positive charged surface: 174.495  Negative charged surface: 141.519  Volume: 135
  Hydrophobic surface: 109.139  Hydrophilic surface: 206.875
 
 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.