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ASINEX-ZINC00884991

 MMsINC code: MMs00207644
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S=C(Nc1ccc(cc1C)C)N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCO
InChI:   InChI=1/C23H27N3O2S/c1-14-5-6-20(17(4)9-14)25-23(29)26(7-8-27)13-19-12-18-10-15(2)16(3)11-21(18)24-22(19)28/h5-6,9-12,27H,7-8,13H2,1-4H3,(H,24,28)(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.78971  SlogP: 3.94708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508011  Sterimol/B1: 2.5149  Sterimol/B2: 3.45356  Sterimol/B3: 4.53412
  Sterimol/B4: 9.19883  Sterimol/L: 18.6989 
 
 Surface and Volume Properties
  Accessible surface: 680.482  Positive charged surface: 436.867  Negative charged surface: 243.616  Volume: 402.125
  Hydrophobic surface: 542.838  Hydrophilic surface: 137.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.