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ENAMINE-ZINC03446996

 MMsINC code: MMs01448100
Type: Neutral
Formula: C20H24N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)CCCOc1ccc(cc1)C(=O)C)C
InChI:   InChI=1/C20H24N2O5S/c1-14(16-7-11-19(12-8-16)28(21,25)26)22-20(24)4-3-13-27-18-9-5-17(6-10-18)15(2)23/h5-12,14H,3-4,13H2,1-2H3,(H,22,24)(H2,21,25,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.487 g/mol  logS: -4.32551  SlogP: 2.6685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220539  Sterimol/B1: 2.15904  Sterimol/B2: 2.31712  Sterimol/B3: 5.40691
  Sterimol/B4: 7.6234  Sterimol/L: 22.8645 
 
 Surface and Volume Properties
  Accessible surface: 710.754  Positive charged surface: 411.978  Negative charged surface: 298.775  Volume: 370.75
  Hydrophobic surface: 474.606  Hydrophilic surface: 236.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01448101
ENAMINE-ZINC03446996