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CHEMDIV-ZINC06939576

 MMsINC code: MMs01065724
Type: Neutral
Formula: C20H24N2O5S
SMILES:   S(=O)(=O)(C(CC(=O)NCc1oc(cc1)C)C)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C20H24N2O5S/c1-13-4-5-17(27-13)12-21-20(24)10-14(2)28(25,26)18-6-7-19-16(11-18)8-9-22(19)15(3)23/h4-7,11,14H,8-10,12H2,1-3H3,(H,21,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.487 g/mol  logS: -4.02746  SlogP: 2.63209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311097  Sterimol/B1: 2.63128  Sterimol/B2: 4.08222  Sterimol/B3: 4.84331
  Sterimol/B4: 4.93014  Sterimol/L: 21.8669 
 
 Surface and Volume Properties
  Accessible surface: 684.631  Positive charged surface: 424.409  Negative charged surface: 260.222  Volume: 370.75
  Hydrophobic surface: 532.655  Hydrophilic surface: 151.976
 
 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.