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CHEMBRIDGE-ZINC01189024

 MMsINC code: MMs00684233
Type: Neutral
Formula: C15H12N2O5S2
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(CCN2C(=O)CSC2=O)C1=O
InChI:   InChI=1/C15H12N2O5S2/c18-10-3-1-9(2-4-10)7-11-13(20)17(15(22)24-11)6-5-16-12(19)8-23-14(16)21/h1-4,7,18H,5-6,8H2/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.402 g/mol  logS: -4.27329  SlogP: 2.1239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589911  Sterimol/B1: 2.39347  Sterimol/B2: 4.27407  Sterimol/B3: 4.71959
  Sterimol/B4: 6.11528  Sterimol/L: 15.2919 
 
 Surface and Volume Properties
  Accessible surface: 555.715  Positive charged surface: 279.321  Negative charged surface: 276.394  Volume: 297.75
  Hydrophobic surface: 280.503  Hydrophilic surface: 275.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.