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IBS-ZINC05246066

 MMsINC code: MMs01934011
Type: Neutral
Formula: C17H17NO3S
SMILES:   s1cccc1C(=O)\C=C/1\NCCc2cc(OC)c(OC)cc\12
InChI:   InChI=1/C17H17NO3S/c1-20-15-8-11-5-6-18-13(12(11)9-16(15)21-2)10-14(19)17-4-3-7-22-17/h3-4,7-10,18H,5-6H2,1-2H3/b13-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.393 g/mol  logS: -3.8873  SlogP: 3.13477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0160542  Sterimol/B1: 2.72563  Sterimol/B2: 2.81273  Sterimol/B3: 5.77796
  Sterimol/B4: 6.17908  Sterimol/L: 17.0123 
 
 Surface and Volume Properties
  Accessible surface: 551.689  Positive charged surface: 373.629  Negative charged surface: 178.06  Volume: 295.25
  Hydrophobic surface: 483.768  Hydrophilic surface: 67.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01934012
IBS-ZINC05246066