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CHEMDIV-ZINC04760256

 MMsINC code: MMs00948153
Type: Neutral
Formula: C26H26N2O6S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)Nc1ccccc1C(OCC)=O
InChI:   InChI=1/C26H26N2O6S/c1-5-34-26(31)15-9-6-7-10-18(15)27-24(29)22-16-13-19(32-3)20(33-4)14-17(16)25(30)28(2)23(22)21-11-8-12-35-21/h6-14,22-23H,5H2,1-4H3,(H,27,29)/t22-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=171.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.568 g/mol  logS: -5.86415  SlogP: 4.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214658  Sterimol/B1: 3.06619  Sterimol/B2: 5.0402  Sterimol/B3: 7.58848
  Sterimol/B4: 9.04848  Sterimol/L: 17.8953 
 
 Surface and Volume Properties
  Accessible surface: 748.465  Positive charged surface: 524.791  Negative charged surface: 223.674  Volume: 448.5
  Hydrophobic surface: 650.668  Hydrophilic surface: 97.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.