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APOLLO-ZINC01769093

 MMsINC code: MMs00050029
Type: Neutral
Formula: C7H8N2S
SMILES:   S=C(N)c1ccc(N)cc1
InChI:   InChI=1/C7H8N2S/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.221 g/mol  logS: -2.41127  SlogP: 0.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205052  Sterimol/B1: 2.22207  Sterimol/B2: 2.76849  Sterimol/B3: 3.29912
  Sterimol/B4: 5.0009  Sterimol/L: 10.6169 
 
 Surface and Volume Properties
  Accessible surface: 332.315  Positive charged surface: 179.203  Negative charged surface: 153.112  Volume: 143.75
  Hydrophobic surface: 140.681  Hydrophilic surface: 191.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.