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ASINEX-ZINC00931200

 MMsINC code: MMs00224732
Type: Neutral
Formula: C26H22N4O3S
SMILES:   s1cccc1C(N(C(=O)c1nccnc1)c1cc(ccc1)C(=O)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C26H22N4O3S/c1-18(31)20-9-5-10-21(15-20)30(26(33)22-17-27-12-13-28-22)24(23-11-6-14-34-23)25(32)29-16-19-7-3-2-4-8-19/h2-15,17,24H,16H2,1H3,(H,29,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.553 g/mol  logS: -4.71283  SlogP: 4.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170053  Sterimol/B1: 2.39866  Sterimol/B2: 4.96885  Sterimol/B3: 6.3644
  Sterimol/B4: 10.0255  Sterimol/L: 17.5873 
 
 Surface and Volume Properties
  Accessible surface: 739.566  Positive charged surface: 452.242  Negative charged surface: 287.324  Volume: 437
  Hydrophobic surface: 642.372  Hydrophilic surface: 97.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.