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NANOSIN-ZINC02031169

 MMsINC code: MMs02202135
Type: Neutral
Formula: C26H28N2O4S
SMILES:   S=C1NC(=O)C(=Cc2ccc(OC(=O)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)cc2)C
(=O)N1
InChI:   InChI=1/C26H28N2O4S/c1-25(2,3)17-12-16(13-18(14-17)26(4,5)6)23(31)32-19-9-7-15(8-10-19)11-20-21(29)27-24(33)28-22(20)30/h7-14H,1-6H3,(H2,27,28,29,30,33)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.586 g/mol  logS: -10.2176  SlogP: 4.4151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441547  Sterimol/B1: 2.25852  Sterimol/B2: 3.59382  Sterimol/B3: 4.44968
  Sterimol/B4: 9.61342  Sterimol/L: 20.7768 
 
 Surface and Volume Properties
  Accessible surface: 757.356  Positive charged surface: 433.259  Negative charged surface: 324.096  Volume: 441.5
  Hydrophobic surface: 421.464  Hydrophilic surface: 335.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.