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APOLLO-ZINC02570334

 MMsINC code: MMs00054510
Type: Neutral
Formula: C4H5N3OS
SMILES:   s1ccnc1N\C=N\O
InChI:   InChI=1/C4H5N3OS/c8-7-3-6-4-5-1-2-9-4/h1-3,8H,(H,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.17 g/mol  logS: -0.76984  SlogP: 0.9725  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.48517e-07  Sterimol/B1: 2.18395  Sterimol/B2: 2.18605  Sterimol/B3: 2.5743
  Sterimol/B4: 4.70556  Sterimol/L: 10.2331 
 
 Surface and Volume Properties
  Accessible surface: 308.374  Positive charged surface: 192.083  Negative charged surface: 116.29  Volume: 119.125
  Hydrophobic surface: 168.439  Hydrophilic surface: 139.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.