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PUBCHEM-ZINC03174062

 MMsINC code: MMs03005167
Type: Neutral
Formula: C13H9NO4S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(C(=O)C)C1=S
InChI:   InChI=1/C13H9NO4S2/c1-7(15)14-12(16)11(20-13(14)19)5-8-2-3-9-10(4-8)18-6-17-9/h2-5H,6H2,1H3/b11-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.35 g/mol  logS: -4.58772  SlogP: 2.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161808  Sterimol/B1: 2.90301  Sterimol/B2: 3.02601  Sterimol/B3: 3.94188
  Sterimol/B4: 5.35563  Sterimol/L: 14.9601 
 
 Surface and Volume Properties
  Accessible surface: 481.127  Positive charged surface: 238.865  Negative charged surface: 242.262  Volume: 248
  Hydrophobic surface: 262.065  Hydrophilic surface: 219.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.