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ASINEX-ZINC04866501

 MMsINC code: MMs00389973
Type: Neutral
Formula: C23H17N3O3S
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)CN1C(=O)c2c3c(cccc3ccc2)C1=O
InChI:   InChI=1/C23H17N3O3S/c24-11-17-14-7-1-2-10-18(14)30-21(17)25-19(27)12-26-22(28)15-8-3-5-13-6-4-9-16(20(13)15)23(26)29/h3-6,8-9H,1-2,7,10,12H2,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.473 g/mol  logS: -7.21379  SlogP: 3.88642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088188  Sterimol/B1: 2.43822  Sterimol/B2: 3.73608  Sterimol/B3: 6.49403
  Sterimol/B4: 7.29154  Sterimol/L: 18.2814 
 
 Surface and Volume Properties
  Accessible surface: 655.296  Positive charged surface: 374.709  Negative charged surface: 269.516  Volume: 372.25
  Hydrophobic surface: 490.53  Hydrophilic surface: 164.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.