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PUBCHEM-ZINC04588739

 MMsINC code: MMs03138207
Type: Neutral
Formula: C25H25NO3S
SMILES:   S1CC(N(C(=O)c2cc3c(cc2)cccc3)C1c1ccccc1)C(OCCCC)=O
InChI:   InChI=1/C25H25NO3S/c1-2-3-15-29-25(28)22-17-30-24(19-10-5-4-6-11-19)26(22)23(27)21-14-13-18-9-7-8-12-20(18)16-21/h4-14,16,22,24H,2-3,15,17H2,1H3/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -7.54462  SlogP: 5.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730802  Sterimol/B1: 4.09091  Sterimol/B2: 4.67262  Sterimol/B3: 5.25124
  Sterimol/B4: 7.27494  Sterimol/L: 18.5747 
 
 Surface and Volume Properties
  Accessible surface: 678.404  Positive charged surface: 418.376  Negative charged surface: 252.243  Volume: 399.5
  Hydrophobic surface: 575.876  Hydrophilic surface: 102.528
 
 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.