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ENAMINE-ZINC03610089

 MMsINC code: MMs01523699
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1ccc(NC(=O)c2oc3c(c2)cccc3)cc1
InChI:   InChI=1/C21H22N2O4S/c1-15-5-4-12-23(14-15)28(25,26)18-10-8-17(9-11-18)22-21(24)20-13-16-6-2-3-7-19(16)27-20/h2-3,6-11,13,15H,4-5,12,14H2,1H3,(H,22,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.8226  SlogP: 4.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812574  Sterimol/B1: 2.14643  Sterimol/B2: 3.36468  Sterimol/B3: 5.87091
  Sterimol/B4: 7.00933  Sterimol/L: 18.794 
 
 Surface and Volume Properties
  Accessible surface: 654.77  Positive charged surface: 394.103  Negative charged surface: 254.53  Volume: 367.875
  Hydrophobic surface: 523.433  Hydrophilic surface: 131.337
 
 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.