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CHEMDIV-ZINC06974056

 MMsINC code: MMs01068401
Type: Neutral
Formula: C17H17N3O5S
SMILES:   S(=O)(=O)(N(CC)c1ccc(OC)cc1)c1oc(cc1)C1=NNC(=O)C=C1
InChI:   InChI=1/C17H17N3O5S/c1-3-20(12-4-6-13(24-2)7-5-12)26(22,23)17-11-9-15(25-17)14-8-10-16(21)19-18-14/h4-11H,3H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.405 g/mol  logS: -4.90155  SlogP: 1.8935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723811  Sterimol/B1: 2.17102  Sterimol/B2: 2.46386  Sterimol/B3: 5.75547
  Sterimol/B4: 6.97344  Sterimol/L: 17.7643 
 
 Surface and Volume Properties
  Accessible surface: 586.769  Positive charged surface: 333.724  Negative charged surface: 253.045  Volume: 322.5
  Hydrophobic surface: 388.405  Hydrophilic surface: 198.364
 
 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.