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ACROSORGANICS-ZINC01677560

 MMsINC code: MMs00010660
Type: Neutral
Formula: C4H5N3S
SMILES:   S=C1N=C(N)C=CN1
InChI:   InChI=1/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.70765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.171 g/mol  logS: -1.84877  SlogP: -0.2546  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.20537e-07  Sterimol/B1: 2.33078  Sterimol/B2: 2.33522  Sterimol/B3: 2.66572
  Sterimol/B4: 5.82954  Sterimol/L: 8.84478 
 
 Surface and Volume Properties
  Accessible surface: 279.265  Positive charged surface: 138.393  Negative charged surface: 140.872  Volume: 111.25
  Hydrophobic surface: 81.4453  Hydrophilic surface: 197.8197
 
 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.