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PUBCHEM-ZINC03215716

 MMsINC code: MMs03008221
Type: Neutral
Formula: C27H29N3O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc
3
InChI:   InChI=1/C27H29N3O3S/c1-2-30-25-13-6-5-12-23(25)24-19-21(14-15-26(24)30)28-27(31)20-10-9-11-22(18-20)34(32,33)29-16-7-3-4-8-17-29/h5-6,9-15,18-19H,2-4,7-8,16-17H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.613 g/mol  logS: -6.58215  SlogP: 5.8978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202181  Sterimol/B1: 2.41478  Sterimol/B2: 5.02244  Sterimol/B3: 5.3564
  Sterimol/B4: 7.14041  Sterimol/L: 21.2467 
 
 Surface and Volume Properties
  Accessible surface: 754.072  Positive charged surface: 447.716  Negative charged surface: 295.845  Volume: 451.125
  Hydrophobic surface: 646.475  Hydrophilic surface: 107.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.