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PHARMEK-ZINC01774960

 MMsINC code: MMs02621863
Type: Tautomer
Formula: C24H28N2O4S
SMILES:   s1cccc1/C(/O)=C\1/C(N(CCN2CCOCC2)C(=O)C/1=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/h3-8,15-16,21,27H,9-14H2,1-2H3/b22-20-/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=120.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.564 g/mol  logS: -5.363  SlogP: 3.7209  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1806  Sterimol/B1: 2.36971  Sterimol/B2: 4.57313  Sterimol/B3: 6.18269
  Sterimol/B4: 10.2973  Sterimol/L: 15.8013 
 
 Surface and Volume Properties
  Accessible surface: 694.81  Positive charged surface: 467.204  Negative charged surface: 227.606  Volume: 420
  Hydrophobic surface: 521.273  Hydrophilic surface: 173.537
 
 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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Parent related molecule:


MMs02621859
PHARMEK-ZINC01774960