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CHEMDIV-ZINC05085783

 MMsINC code: MMs00988789
Type: Neutral
Formula: C24H29N3O2S
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N1CCC(CC1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H29N3O2S/c1-17(8-9-18-6-4-3-5-7-18)25-23(28)19-10-13-27(14-11-19)24(29)21-16-22-20(26(21)2)12-15-30-22/h3-7,12,15-17,19H,8-11,13-14H2,1-2H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -4.22418  SlogP: 4.58867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688833  Sterimol/B1: 2.10069  Sterimol/B2: 3.37315  Sterimol/B3: 7.25595
  Sterimol/B4: 7.51231  Sterimol/L: 20.5197 
 
 Surface and Volume Properties
  Accessible surface: 728.679  Positive charged surface: 455.655  Negative charged surface: 273.024  Volume: 417.75
  Hydrophobic surface: 651.223  Hydrophilic surface: 77.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.