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SPECS-ZINC02497570

 MMsINC code: MMs03936221
Type: Neutral
Formula: C16H19N5O2S
SMILES:   Sc1nc2c(ncnc2N)n1CCOc1ccc(OC(C)C)cc1
InChI:   InChI=1/C16H19N5O2S/c1-10(2)23-12-5-3-11(4-6-12)22-8-7-21-15-13(20-16(21)24)14(17)18-9-19-15/h3-6,9-10H,7-8H2,1-2H3,(H,20,24)(H2,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.427 g/mol  logS: -5.56733  SlogP: 2.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535955  Sterimol/B1: 2.90622  Sterimol/B2: 3.02388  Sterimol/B3: 4.19206
  Sterimol/B4: 7.05087  Sterimol/L: 18.7922 
 
 Surface and Volume Properties
  Accessible surface: 617.978  Positive charged surface: 408.247  Negative charged surface: 209.731  Volume: 319.625
  Hydrophobic surface: 351.127  Hydrophilic surface: 266.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.