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PUBCHEM-ZINC04878359

 MMsINC code: MMs03181192
Type: Neutral
Formula: C25H25NO3S
SMILES:   S1CC(N(C(=O)c2cc3c(cc2)cccc3)C1c1ccccc1)C(OCC(C)C)=O
InChI:   InChI=1/C25H25NO3S/c1-17(2)15-29-25(28)22-16-30-24(19-9-4-3-5-10-19)26(22)23(27)21-13-12-18-8-6-7-11-20(18)14-21/h3-14,17,22,24H,15-16H2,1-2H3/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -7.23117  SlogP: 5.3909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149155  Sterimol/B1: 3.67333  Sterimol/B2: 3.87605  Sterimol/B3: 5.62001
  Sterimol/B4: 7.1258  Sterimol/L: 16.0272 
 
 Surface and Volume Properties
  Accessible surface: 660.012  Positive charged surface: 408.243  Negative charged surface: 246.361  Volume: 408.875
  Hydrophobic surface: 539.325  Hydrophilic surface: 120.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.