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PUBCHEM-ZINC02880001

 MMsINC code: MMs02952023
Type: Neutral
Formula: C23H21N3O6S
SMILES:   s1c(C(=O)NCCc2ccccc2)c(C)c(C(OC)=O)c1NC(=O)c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C23H21N3O6S/c1-14-18(23(29)32-2)22(25-20(27)16-8-10-17(11-9-16)26(30)31)33-19(14)21(28)24-13-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,28)(H,25,27)

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Potential Energy
Epot(MMFF94)=122.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.502 g/mol  logS: -6.78073  SlogP: 3.97609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221836  Sterimol/B1: 3.21896  Sterimol/B2: 3.2408  Sterimol/B3: 4.03018
  Sterimol/B4: 10.1295  Sterimol/L: 22.9091 
 
 Surface and Volume Properties
  Accessible surface: 760.518  Positive charged surface: 399.491  Negative charged surface: 361.027  Volume: 416.25
  Hydrophobic surface: 577.58  Hydrophilic surface: 182.938
 
 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.