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PUBCHEM-ZINC00745035

 MMsINC code: MMs02736125
Type: Neutral
Formula: C25H31NO3S
SMILES:   S1CC(N(C(=O)CCc2ccccc2)C1c1ccc(cc1)C(C)(C)C)C(OCC)=O
InChI:   InChI=1/C25H31NO3S/c1-5-29-24(28)21-17-30-23(19-12-14-20(15-13-19)25(2,3)4)26(21)22(27)16-11-18-9-7-6-8-10-18/h6-10,12-15,21,23H,5,11,16-17H2,1-4H3/t21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.593 g/mol  logS: -6.91272  SlogP: 5.21807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15284  Sterimol/B1: 2.36209  Sterimol/B2: 4.76427  Sterimol/B3: 6.92876
  Sterimol/B4: 8.4727  Sterimol/L: 16.8148 
 
 Surface and Volume Properties
  Accessible surface: 713.041  Positive charged surface: 454.601  Negative charged surface: 258.44  Volume: 428.875
  Hydrophobic surface: 562.027  Hydrophilic surface: 151.014
 
 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.