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PEAKDALE-ZINC01503341

 MMsINC code: MMs02613171
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S(c1ccc(cc1)C(OC)=O)c1nc(OC)nc(OC)n1
InChI:   InChI=1/C13H13N3O4S/c1-18-10(17)8-4-6-9(7-5-8)21-13-15-11(19-2)14-12(16-13)20-3/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.10607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -5.58317  SlogP: 1.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599141  Sterimol/B1: 2.45098  Sterimol/B2: 3.35358  Sterimol/B3: 4.05605
  Sterimol/B4: 8.01208  Sterimol/L: 17.2039 
 
 Surface and Volume Properties
  Accessible surface: 549.187  Positive charged surface: 388.803  Negative charged surface: 160.384  Volume: 270.5
  Hydrophobic surface: 390.037  Hydrophilic surface: 159.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.