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PHARMEK-ZINC01774960

 MMsINC code: MMs02621861
Type: Tautomer
Formula: C24H28N2O4S
SMILES:   s1cccc1C(=O)C1C(N(CCN2CCOCC2)C(=O)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H28N2O4S/c1-16(2)17-5-7-18(8-6-17)21-20(22(27)19-4-3-15-31-19)23(28)24(29)26(21)10-9-25-11-13-30-14-12-25/h3-8,15-16,20-21H,9-14H2,1-2H3/t20-,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.564 g/mol  logS: -5.26134  SlogP: 3.2507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12404  Sterimol/B1: 2.38887  Sterimol/B2: 4.23814  Sterimol/B3: 5.2705
  Sterimol/B4: 10.3275  Sterimol/L: 16.8527 
 
 Surface and Volume Properties
  Accessible surface: 683.918  Positive charged surface: 453.465  Negative charged surface: 230.453  Volume: 420.375
  Hydrophobic surface: 530.46  Hydrophilic surface: 153.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02621859
PHARMEK-ZINC01774960