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NCID-ZINC05028454

MMsINC code: MMs02429649

Type: Neutral
Formula: C23H26N4O11S
SMILES:   S(=O)(=O)(NC(CC(OC)=O)C(=O)NC(C(=O)NCC(Oc1ccc([N+](=O)[O-])c
c1)=O)CO)c1ccc(cc1)C
InChI:   InChI=1/C23H26N4O11S/c1-14-3-9-17(10-4-14)39(35,36)26-18(11-20(29)37-2)23(32)25-19(13-28)22(31)24-12-21(30)38-16-7-5-15(6-8-16)27(33)34/h3-10,18-19,26,28H,11-13H2,1-2H3,(H,24,31)(H,25,32)/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=117.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.544 g/mol  logS: -5.0602  SlogP: -0.68788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.045717  Sterimol/B1: 2.43652  Sterimol/B2: 3.31932  Sterimol/B3: 4.38669
  Sterimol/B4: 11.5505  Sterimol/L: 22.853 
 
 Surface and Volume Properties
  Accessible surface: 859.786  Positive charged surface: 501.744  Negative charged surface: 358.043  Volume: 476.75
  Hydrophobic surface: 538.837  Hydrophilic surface: 320.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.