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NIH-ZINC04003943

 MMsINC code: MMs02526658
Type: Neutral
Formula: C16H17N3O4S
SMILES:   S1C=Cn2cc(nc12)CNC(=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C16H17N3O4S/c1-21-12-6-10(7-13(22-2)14(12)23-3)15(20)17-8-11-9-19-4-5-24-16(19)18-11/h4-7,9H,8H2,1-3H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -3.31679  SlogP: 2.6392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377047  Sterimol/B1: 2.21131  Sterimol/B2: 3.47508  Sterimol/B3: 3.73768
  Sterimol/B4: 8.237  Sterimol/L: 17.2226 
 
 Surface and Volume Properties
  Accessible surface: 612.689  Positive charged surface: 412.428  Negative charged surface: 200.26  Volume: 311.25
  Hydrophobic surface: 492.663  Hydrophilic surface: 120.026
 
 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.