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ENAMINE-ZINC02619580

 MMsINC code: MMs01254458
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C21H26N2O4S/c1-14-7-5-10-20(17(14)4)22-21(24)18-8-6-9-19(11-18)28(25,26)23-12-15(2)27-16(3)13-23/h5-11,15-16H,12-13H2,1-4H3,(H,22,24)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.84872  SlogP: 3.35364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330324  Sterimol/B1: 3.55859  Sterimol/B2: 4.79497  Sterimol/B3: 5.0808
  Sterimol/B4: 5.8576  Sterimol/L: 19.6687 
 
 Surface and Volume Properties
  Accessible surface: 674.57  Positive charged surface: 406.501  Negative charged surface: 268.069  Volume: 378.125
  Hydrophobic surface: 537.06  Hydrophilic surface: 137.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.