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ENAMINE-ZINC05018739

 MMsINC code: MMs01575634
Type: Neutral
Formula: C16H12N2O3S
SMILES:   S(Cc1ccccc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C16H12N2O3S/c1-2-4-11(5-3-1)9-22-16-18-17-15(21-16)12-6-7-13-14(8-12)20-10-19-13/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.349 g/mol  logS: -6.69805  SlogP: 4.024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297682  Sterimol/B1: 3.5917  Sterimol/B2: 3.69789  Sterimol/B3: 3.71878
  Sterimol/B4: 3.89811  Sterimol/L: 19.7448 
 
 Surface and Volume Properties
  Accessible surface: 553.779  Positive charged surface: 303.676  Negative charged surface: 250.103  Volume: 278.375
  Hydrophobic surface: 390.81  Hydrophilic surface: 162.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.