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CHEMSTAR-ZINC02806743

MMsINC code: MMs01082439

Type: Neutral
Formula: C22H19N3O6S
SMILES:   s1c(C(=O)Nc2cc([N+](=O)[O-])ccc2)c(C)c(C(OCC)=O)c1NC(=O)c1cc
ccc1
InChI:   InChI=1/C22H19N3O6S/c1-3-31-22(28)17-13(2)18(20(27)23-15-10-7-11-16(12-15)25(29)30)32-21(17)24-19(26)14-8-5-4-6-9-14/h4-12H,3H2,1-2H3,(H,23,27)(H,24,26)

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Potential Energy
Epot(MMFF94)=129.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.475 g/mol  logS: -7.10243  SlogP: 4.64602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214262  Sterimol/B1: 2.15642  Sterimol/B2: 2.1912  Sterimol/B3: 4.75868
  Sterimol/B4: 11.5908  Sterimol/L: 19.6301 
 
 Surface and Volume Properties
  Accessible surface: 728.132  Positive charged surface: 361.101  Negative charged surface: 367.031  Volume: 395.25
  Hydrophobic surface: 530.43  Hydrophilic surface: 197.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0

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Ions/Tautomers related molecules: no related molecules available.