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CHEMDIV-ZINC03017656

 MMsINC code: MMs00902452
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC1CCCCC1)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C21H23N3O2S/c1-14-7-9-15(10-8-14)17-12-27-20-19(17)21(26)24(13-22-20)11-18(25)23-16-5-3-2-4-6-16/h7-10,12-13,16H,2-6,11H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -6.49076  SlogP: 4.28802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545518  Sterimol/B1: 2.12501  Sterimol/B2: 3.55298  Sterimol/B3: 3.83239
  Sterimol/B4: 10.0529  Sterimol/L: 17.0075 
 
 Surface and Volume Properties
  Accessible surface: 651.711  Positive charged surface: 413.956  Negative charged surface: 237.756  Volume: 362.25
  Hydrophobic surface: 559.825  Hydrophilic surface: 91.886
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.