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ENAMINE-ZINC03410449

 MMsINC code: MMs01425359
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(CC(=O)NC(=O)c1ccccc1)C1=Nc2c(cccc2)C(=O)N1C(CC)C
InChI:   InChI=1/C21H21N3O3S/c1-3-14(2)24-20(27)16-11-7-8-12-17(16)22-21(24)28-13-18(25)23-19(26)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,25,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -6.31727  SlogP: 3.6182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386017  Sterimol/B1: 2.32979  Sterimol/B2: 2.68165  Sterimol/B3: 6.10715
  Sterimol/B4: 9.26378  Sterimol/L: 18.0765 
 
 Surface and Volume Properties
  Accessible surface: 667.27  Positive charged surface: 384.976  Negative charged surface: 282.294  Volume: 370.625
  Hydrophobic surface: 510.318  Hydrophilic surface: 156.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.