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ASINEX-ZINC01358873

 MMsINC code: MMs00245312
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1cccc1C(=O)N(CC=1NC(=O)c2c3CCCCc3sc2N=1)C1CCCC1
InChI:   InChI=1/C21H23N3O2S2/c25-19-18-14-8-3-4-9-15(14)28-20(18)23-17(22-19)12-24(13-6-1-2-7-13)21(26)16-10-5-11-27-16/h5,10-11,13H,1-4,6-9,12H2,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -5.84234  SlogP: 4.54674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10881  Sterimol/B1: 2.44517  Sterimol/B2: 3.96693  Sterimol/B3: 4.564
  Sterimol/B4: 9.0398  Sterimol/L: 15.6236 
 
 Surface and Volume Properties
  Accessible surface: 634.554  Positive charged surface: 398.031  Negative charged surface: 236.523  Volume: 369
  Hydrophobic surface: 536.674  Hydrophilic surface: 97.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.