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CHEMBLOCK-ZINC01067417

 MMsINC code: MMs00512830
Type: Neutral
Formula: C18H22N4O5S
SMILES:   S(CC(=O)NC(C)(C)C)c1nc(cn1CC(OC)=O)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H22N4O5S/c1-18(2,3)20-15(23)11-28-17-19-14(9-21(17)10-16(24)27-4)12-5-7-13(8-6-12)22(25)26/h5-9H,10-11H2,1-4H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=83.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.463 g/mol  logS: -6.25403  SlogP: 2.9045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493081  Sterimol/B1: 2.22835  Sterimol/B2: 4.89163  Sterimol/B3: 6.35839
  Sterimol/B4: 9.57047  Sterimol/L: 17.8637 
 
 Surface and Volume Properties
  Accessible surface: 691.523  Positive charged surface: 418.097  Negative charged surface: 273.426  Volume: 366.875
  Hydrophobic surface: 447.112  Hydrophilic surface: 244.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.