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COMGENEX-ZINC04528229

 MMsINC code: MMs01145779
Type: Neutral
Formula: C24H22N2OS
SMILES:   s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C24H22N2OS/c1-17(18-7-3-2-4-8-18)26-22(15-20-12-14-28-24(20)26)23(27)25-13-11-19-9-5-6-10-21(19)16-25/h2-10,12,14-15,17H,11,13,16H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=129.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.519 g/mol  logS: -6.22698  SlogP: 5.87247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913923  Sterimol/B1: 2.06348  Sterimol/B2: 4.69214  Sterimol/B3: 5.99969
  Sterimol/B4: 6.72328  Sterimol/L: 17.0988 
 
 Surface and Volume Properties
  Accessible surface: 635.041  Positive charged surface: 354.854  Negative charged surface: 274.978  Volume: 376.125
  Hydrophobic surface: 597.597  Hydrophilic surface: 37.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.