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CHEMBRIDGE-ZINC03003929

 MMsINC code: MMs00751796
Type: Neutral
Formula: C20H23N3O5S
SMILES:   s1c2c(CCCC2)c(C(=O)NCCCOC)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H23N3O5S/c1-28-12-4-11-21-19(25)17-15-5-2-3-6-16(15)29-20(17)22-18(24)13-7-9-14(10-8-13)23(26)27/h7-10H,2-6,11-12H2,1H3,(H,21,25)(H,22,24)

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Potential Energy
Epot(MMFF94)=92.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -5.68946  SlogP: 3.55364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426619  Sterimol/B1: 2.12282  Sterimol/B2: 2.49182  Sterimol/B3: 4.54761
  Sterimol/B4: 14.0149  Sterimol/L: 17.624 
 
 Surface and Volume Properties
  Accessible surface: 699.263  Positive charged surface: 440.632  Negative charged surface: 258.631  Volume: 376.25
  Hydrophobic surface: 538.396  Hydrophilic surface: 160.867
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.