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PUBCHEM-ZINC02680342

 MMsINC code: MMs02909538
Type: Neutral
Formula: C26H23N3O6S
SMILES:   s1c(C(=O)Nc2ccccc2)c(C)c(C(OCC)=O)c1NC(=O)C(N1C(=O)c2c(cccc2
)C1=O)C
InChI:   InChI=1/C26H23N3O6S/c1-4-35-26(34)19-14(2)20(22(31)27-16-10-6-5-7-11-16)36-23(19)28-21(30)15(3)29-24(32)17-12-8-9-13-18(17)25(29)33/h5-13,15H,4H2,1-3H3,(H,27,31)(H,28,30)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=123.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.551 g/mol  logS: -7.2157  SlogP: 4.10872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536222  Sterimol/B1: 2.52213  Sterimol/B2: 2.54614  Sterimol/B3: 5.26099
  Sterimol/B4: 14.1793  Sterimol/L: 18.7758 
 
 Surface and Volume Properties
  Accessible surface: 810.224  Positive charged surface: 448.77  Negative charged surface: 361.454  Volume: 452.125
  Hydrophobic surface: 621.522  Hydrophilic surface: 188.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.