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ENAMINE-ZINC04836077

 MMsINC code: MMs01555797
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C20H24N2O6S/c1-14(19(23)22-16-5-2-3-6-16)28-20(24)15-8-10-18(11-9-15)29(25,26)21-13-17-7-4-12-27-17/h4,7-12,14,16,21H,2-3,5-6,13H2,1H3,(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -4.57976  SlogP: 2.6286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039529  Sterimol/B1: 2.31746  Sterimol/B2: 3.61201  Sterimol/B3: 3.96816
  Sterimol/B4: 8.55241  Sterimol/L: 20.6291 
 
 Surface and Volume Properties
  Accessible surface: 717.939  Positive charged surface: 406.815  Negative charged surface: 311.125  Volume: 381.125
  Hydrophobic surface: 532.686  Hydrophilic surface: 185.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.