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CHEMBLOCK-ZINC00338655

 MMsINC code: MMs00504194
Type: Neutral
Formula: C9H10N4OS
SMILES:   Sc1nnc(n1N)COc1ccccc1
InChI:   InChI=1/C9H10N4OS/c10-13-8(11-12-9(13)15)6-14-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.272 g/mol  logS: -3.23313  SlogP: 1.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752339  Sterimol/B1: 3.29895  Sterimol/B2: 3.55228  Sterimol/B3: 3.90961
  Sterimol/B4: 3.96483  Sterimol/L: 14.6308 
 
 Surface and Volume Properties
  Accessible surface: 435.552  Positive charged surface: 224.25  Negative charged surface: 211.302  Volume: 198.25
  Hydrophobic surface: 254.129  Hydrophilic surface: 181.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.