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CHEMDIV-ZINC02922764

 MMsINC code: MMs00891637
Type: Neutral
Formula: C26H24N4O6S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(C)c1C(=O)NCC1Oc2c(OC1)cc
cc2
InChI:   InChI=1/C26H24N4O6S/c1-15-22-25(28-14-30(26(22)33)12-21(31)29-17-7-3-4-8-18(17)34-2)37-23(15)24(32)27-11-16-13-35-19-9-5-6-10-20(19)36-16/h3-10,14,16H,11-13H2,1-2H3,(H,27,32)(H,29,31)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=128.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.566 g/mol  logS: -6.49702  SlogP: 3.38922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400381  Sterimol/B1: 2.12291  Sterimol/B2: 3.53849  Sterimol/B3: 5.74932
  Sterimol/B4: 9.00504  Sterimol/L: 24.5687 
 
 Surface and Volume Properties
  Accessible surface: 818.613  Positive charged surface: 526.795  Negative charged surface: 291.818  Volume: 458.625
  Hydrophobic surface: 664.704  Hydrophilic surface: 153.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.