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PUBCHEM-ZINC01158436

 MMsINC code: MMs02780740
Type: Neutral
Formula: C27H26N2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCCc1c2c(ccc1)cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C27H26N2O3S/c30-27(28-17-16-22-11-5-10-21-8-3-4-12-25(21)22)26-13-6-18-29(26)33(31,32)24-15-14-20-7-1-2-9-23(20)19-24/h1-5,7-12,14-15,19,26H,6,13,16-18H2,(H,28,30)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.582 g/mol  logS: -7.60852  SlogP: 4.50497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391445  Sterimol/B1: 2.45813  Sterimol/B2: 3.20093  Sterimol/B3: 5.38162
  Sterimol/B4: 9.10941  Sterimol/L: 20.9662 
 
 Surface and Volume Properties
  Accessible surface: 738.589  Positive charged surface: 412.811  Negative charged surface: 304.793  Volume: 434.875
  Hydrophobic surface: 666.461  Hydrophilic surface: 72.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.