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PUBCHEM-ZINC03871648

 MMsINC code: MMs03080616
Type: Neutral
Formula: C23H31N3O4S2
SMILES:   s1cccc1SCC(C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC)C(=O)NO
InChI:   InChI=1/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.65 g/mol  logS: -6.01358  SlogP: 3.09757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139107  Sterimol/B1: 2.42747  Sterimol/B2: 2.5606  Sterimol/B3: 6.84246
  Sterimol/B4: 10.5799  Sterimol/L: 17.6504 
 
 Surface and Volume Properties
  Accessible surface: 755.907  Positive charged surface: 460.259  Negative charged surface: 295.648  Volume: 447
  Hydrophobic surface: 574.239  Hydrophilic surface: 181.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.