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PUBCHEM-ZINC06635222

 MMsINC code: MMs03831693
Type: Neutral
Formula: C24H23NO2S2
SMILES:   S1\C(=C\C2=Cc3c(OC2c2ccccc2)cccc3)\C(=O)N(CCCCC)C1=S
InChI:   InChI=1/C24H23NO2S2/c1-2-3-9-14-25-23(26)21(29-24(25)28)16-19-15-18-12-7-8-13-20(18)27-22(19)17-10-5-4-6-11-17/h4-8,10-13,15-16,22H,2-3,9,14H2,1H3/b21-16-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -8.2799  SlogP: 6.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583789  Sterimol/B1: 3.29779  Sterimol/B2: 5.52949  Sterimol/B3: 5.93233
  Sterimol/B4: 7.7748  Sterimol/L: 19.2865 
 
 Surface and Volume Properties
  Accessible surface: 700.925  Positive charged surface: 397.436  Negative charged surface: 303.488  Volume: 405.125
  Hydrophobic surface: 552.114  Hydrophilic surface: 148.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.