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ASINEX-ZINC04217417

 MMsINC code: MMs00318641
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CCC(=O)NCCc1ccccc1
InChI:   InChI=1/C21H23N3O2S/c25-18(22-13-12-14-6-2-1-3-7-14)11-10-17-23-20(26)19-15-8-4-5-9-16(15)27-21(19)24-17/h1-3,6-7H,4-5,8-13H2,(H,22,25)(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.01105  SlogP: 3.53931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208442  Sterimol/B1: 3.61552  Sterimol/B2: 3.63568  Sterimol/B3: 4.46889
  Sterimol/B4: 4.6351  Sterimol/L: 22.482 
 
 Surface and Volume Properties
  Accessible surface: 676.507  Positive charged surface: 445.466  Negative charged surface: 231.041  Volume: 362.375
  Hydrophobic surface: 552.489  Hydrophilic surface: 124.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.