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PUBCHEM-ZINC01084648

 MMsINC code: MMs02766542
Type: Neutral
Formula: C16H9NO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2cc3c(cc2)C(OC3)=O)\C(=O)NC1=S
InChI:   InChI=1/C16H9NO4S2/c18-14-13(23-16(22)17-14)6-10-2-4-12(21-10)8-1-3-11-9(5-8)7-20-15(11)19/h1-6H,7H2,(H,17,18,22)/b13-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -6.99482  SlogP: 3.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00373734  Sterimol/B1: 2.3762  Sterimol/B2: 2.37991  Sterimol/B3: 3.65047
  Sterimol/B4: 8.31954  Sterimol/L: 16.0001 
 
 Surface and Volume Properties
  Accessible surface: 545.117  Positive charged surface: 249.551  Negative charged surface: 295.566  Volume: 287.75
  Hydrophobic surface: 267.875  Hydrophilic surface: 277.242
 
 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: no related molecules available.