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CHEMBRIDGE-ZINC04811036

 MMsINC code: MMs00789559
Type: Neutral
Formula: C17H17N3O5S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1[nH]nc(n1)-c1cc(OC)cc(OC)c1
InChI:   InChI=1/C17H17N3O5S/c1-22-12-6-10(7-13(8-12)23-2)15-18-17(20-19-15)26-9-11-4-5-14(25-11)16(21)24-3/h4-8H,9H2,1-3H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.405 g/mol  logS: -6.44706  SlogP: 3.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467744  Sterimol/B1: 3.94346  Sterimol/B2: 5.16533  Sterimol/B3: 5.36689
  Sterimol/B4: 6.15455  Sterimol/L: 20.6218 
 
 Surface and Volume Properties
  Accessible surface: 664.133  Positive charged surface: 459.69  Negative charged surface: 204.443  Volume: 333.375
  Hydrophobic surface: 463.757  Hydrophilic surface: 200.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.