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ENAMINE-ZINC03422945

 MMsINC code: MMs01432937
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1cc(nc1Nc1cc(OC)ccc1)-c1cc2OCCOc2cc1
InChI:   InChI=1/C18H16N2O3S/c1-21-14-4-2-3-13(10-14)19-18-20-15(11-24-18)12-5-6-16-17(9-12)23-8-7-22-16/h2-6,9-11H,7-8H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -5.17173  SlogP: 4.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218078  Sterimol/B1: 2.58501  Sterimol/B2: 2.77483  Sterimol/B3: 3.76049
  Sterimol/B4: 6.03313  Sterimol/L: 18.8251 
 
 Surface and Volume Properties
  Accessible surface: 585.975  Positive charged surface: 388.723  Negative charged surface: 197.252  Volume: 309.625
  Hydrophobic surface: 513.507  Hydrophilic surface: 72.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.