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IBS-ZINC01504139

 MMsINC code: MMs01771113
Type: Neutral
Formula: C8H11N5O2S
SMILES:   Sc1nc2c(ncnc2N)n1CC(O)CO
InChI:   InChI=1/C8H11N5O2S/c9-6-5-7(11-3-10-6)13(8(16)12-5)1-4(15)2-14/h3-4,14-15H,1-2H2,(H,12,16)(H2,9,10,11)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.275 g/mol  logS: -2.61273  SlogP: -0.6832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060369  Sterimol/B1: 2.56052  Sterimol/B2: 2.96107  Sterimol/B3: 3.09198
  Sterimol/B4: 7.60839  Sterimol/L: 13.1549 
 
 Surface and Volume Properties
  Accessible surface: 421.533  Positive charged surface: 291.312  Negative charged surface: 130.221  Volume: 202.125
  Hydrophobic surface: 130.901  Hydrophilic surface: 290.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.