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ENAMINE-ZINC03575856

 MMsINC code: MMs01515769
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C21H22N2O3S/c1-3-7-14(2)22-20(24)13-26-21(25)16-12-18(19-10-6-11-27-19)23-17-9-5-4-8-15(16)17/h4-6,8-12,14H,3,7,13H2,1-2H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.91686  SlogP: 4.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466092  Sterimol/B1: 2.55369  Sterimol/B2: 6.01276  Sterimol/B3: 6.06947
  Sterimol/B4: 7.94751  Sterimol/L: 17.9628 
 
 Surface and Volume Properties
  Accessible surface: 673.494  Positive charged surface: 391.846  Negative charged surface: 276.714  Volume: 366.375
  Hydrophobic surface: 542.908  Hydrophilic surface: 130.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.