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PUBCHEM-ZINC03744301

 MMsINC code: MMs03067796
Type: Neutral
Formula: C24H27NO2S
SMILES:   s1c2c(cc1C(N1CCC(CC1)C(O)=O)c1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C24H27NO2S/c1-16(2)17-7-9-18(10-8-17)23(25-13-11-19(12-14-25)24(26)27)22-15-20-5-3-4-6-21(20)28-22/h3-10,15-16,19,23H,11-14H2,1-2H3,(H,26,27)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.551 g/mol  logS: -6.48664  SlogP: 6.0062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146444  Sterimol/B1: 3.4018  Sterimol/B2: 5.22445  Sterimol/B3: 6.17412
  Sterimol/B4: 8.88261  Sterimol/L: 14.1106 
 
 Surface and Volume Properties
  Accessible surface: 680.155  Positive charged surface: 431.775  Negative charged surface: 242.42  Volume: 390.125
  Hydrophobic surface: 548.636  Hydrophilic surface: 131.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.