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PUBCHEM-ZINC06446227

 MMsINC code: MMs03737864
Type: Neutral
Formula: C26H24N6O4S
SMILES:   s1nc(C(=O)N)c(N)c1C(=O)N(C(C(=O)NCc1ccccc1)c1ccc(O)cc1)Cc1cc
cnc1
InChI:   InChI=1/C26H24N6O4S/c27-20-21(24(28)34)31-37-23(20)26(36)32(15-17-7-4-12-29-13-17)22(18-8-10-19(33)11-9-18)25(35)30-14-16-5-2-1-3-6-16/h1-13,22,33H,14-15,27H2,(H2,28,34)(H,30,35)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.582 g/mol  logS: -4.26149  SlogP: 3.2532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574511  Sterimol/B1: 3.04338  Sterimol/B2: 4.32994  Sterimol/B3: 6.55465
  Sterimol/B4: 8.18561  Sterimol/L: 20.2385 
 
 Surface and Volume Properties
  Accessible surface: 749.985  Positive charged surface: 484.174  Negative charged surface: 265.811  Volume: 457.625
  Hydrophobic surface: 491.559  Hydrophilic surface: 258.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.