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ENAMINE-ZINC06545285

 MMsINC code: MMs01670158
Type: Neutral
Formula: C15H17N5O2S
SMILES:   S(Cc1c(noc1C)C)c1nnnn1-c1ccccc1OCC
InChI:   InChI=1/C15H17N5O2S/c1-4-21-14-8-6-5-7-13(14)20-15(16-18-19-20)23-9-12-10(2)17-22-11(12)3/h5-8H,4,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.4 g/mol  logS: -4.09509  SlogP: 3.22454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122579  Sterimol/B1: 2.60359  Sterimol/B2: 4.5906  Sterimol/B3: 4.65953
  Sterimol/B4: 7.62715  Sterimol/L: 15.3504 
 
 Surface and Volume Properties
  Accessible surface: 584.201  Positive charged surface: 313.975  Negative charged surface: 235.974  Volume: 305
  Hydrophobic surface: 472.207  Hydrophilic surface: 111.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.