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IFLAB-ZINC04313180

 MMsINC code: MMs02038726
Type: Neutral
Formula: C16H14N2O5S2
SMILES:   S1C2=C(SC3C(C2c2cc(OC)c(OC)cc2)C(=O)NC3=O)NC1=O
InChI:   InChI=1/C16H14N2O5S2/c1-22-7-4-3-6(5-8(7)23-2)9-10-11(14(20)17-13(10)19)24-15-12(9)25-16(21)18-15/h3-5,9-11H,1-2H3,(H,18,21)(H,17,19,20)/t9-,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.429 g/mol  logS: -4.46757  SlogP: 1.8009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244006  Sterimol/B1: 3.10575  Sterimol/B2: 4.26884  Sterimol/B3: 5.56794
  Sterimol/B4: 6.60434  Sterimol/L: 13.1327 
 
 Surface and Volume Properties
  Accessible surface: 543.653  Positive charged surface: 343.609  Negative charged surface: 200.044  Volume: 305.375
  Hydrophobic surface: 263.314  Hydrophilic surface: 280.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.