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ASINEX-ZINC04888553

 MMsINC code: MMs00395060
Type: Neutral
Formula: C16H23N3O2S
SMILES:   S=C(NCC)N1CCC(NC(=O)c2cc(OC)ccc2)CC1
InChI:   InChI=1/C16H23N3O2S/c1-3-17-16(22)19-9-7-13(8-10-19)18-15(20)12-5-4-6-14(11-12)21-2/h4-6,11,13H,3,7-10H2,1-2H3,(H,17,22)(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.445 g/mol  logS: -3.82236  SlogP: 1.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470707  Sterimol/B1: 2.04499  Sterimol/B2: 3.25581  Sterimol/B3: 4.27979
  Sterimol/B4: 6.41821  Sterimol/L: 19.5906 
 
 Surface and Volume Properties
  Accessible surface: 594.817  Positive charged surface: 413.093  Negative charged surface: 181.724  Volume: 314.625
  Hydrophobic surface: 461.52  Hydrophilic surface: 133.297
 
 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.