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PUBCHEM-ZINC04827006

 MMsINC code: MMs03176249
Type: Neutral
Formula: C20H22N2O4S
SMILES:   s1ccc(C)c1CCNC1CC(=O)N(C1=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H22N2O4S/c1-3-26-20(25)14-4-6-15(7-5-14)22-18(23)12-16(19(22)24)21-10-8-17-13(2)9-11-27-17/h4-7,9,11,16,21H,3,8,10,12H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.17144  SlogP: 2.69739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367115  Sterimol/B1: 2.50571  Sterimol/B2: 3.97613  Sterimol/B3: 4.51091
  Sterimol/B4: 6.61429  Sterimol/L: 21.3541 
 
 Surface and Volume Properties
  Accessible surface: 678.19  Positive charged surface: 401.495  Negative charged surface: 276.695  Volume: 364.25
  Hydrophobic surface: 539.129  Hydrophilic surface: 139.061
 
 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.