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NIH-ZINC03907400

 MMsINC code: MMs02526085
Type: Neutral
Formula: C14H15N3O6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OCC)=O)C=1C(=O)NC(=O)NC=1C
InChI:   InChI=1/C14H15N3O6S/c1-3-23-13(19)9-5-4-6-10(7-9)17-24(21,22)11-8(2)15-14(20)16-12(11)18/h4-7,17H,3H2,1-2H3,(H2,15,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.355 g/mol  logS: -3.12602  SlogP: 0.6759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156076  Sterimol/B1: 4.01141  Sterimol/B2: 4.17595  Sterimol/B3: 4.26231
  Sterimol/B4: 5.54009  Sterimol/L: 15.184 
 
 Surface and Volume Properties
  Accessible surface: 555.596  Positive charged surface: 324.235  Negative charged surface: 231.361  Volume: 288.25
  Hydrophobic surface: 290.212  Hydrophilic surface: 265.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.