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CHEMBRIDGE-ZINC02241397

 MMsINC code: MMs00705268
Type: Neutral
Formula: C14H18N4O2S
SMILES:   S=C(Nc1cc(OC)ccc1OC)NCCc1nc[nH]c1
InChI:   InChI=1/C14H18N4O2S/c1-19-11-3-4-13(20-2)12(7-11)18-14(21)16-6-5-10-8-15-9-17-10/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H2,16,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -3.3321  SlogP: 1.95597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246879  Sterimol/B1: 2.56901  Sterimol/B2: 3.09399  Sterimol/B3: 3.35722
  Sterimol/B4: 9.19261  Sterimol/L: 16.6259 
 
 Surface and Volume Properties
  Accessible surface: 570.587  Positive charged surface: 437.326  Negative charged surface: 133.261  Volume: 287.625
  Hydrophobic surface: 401.793  Hydrophilic surface: 168.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00705269
CHEMBRIDGE-ZINC02241397