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ASINEX-ZINC02320885

 MMsINC code: MMs00268918
Type: Neutral
Formula: C24H25NO3S
SMILES:   s1c(CCC)c(C)c(C(OCC)=O)c1NC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H25NO3S/c1-4-9-20-16(3)21(24(27)28-5-2)23(29-20)25-22(26)19-14-12-18(13-15-19)17-10-7-6-8-11-17/h6-8,10-15H,4-5,9H2,1-3H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=109.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -7.64605  SlogP: 6.10499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256089  Sterimol/B1: 2.49311  Sterimol/B2: 2.57021  Sterimol/B3: 4.6056
  Sterimol/B4: 10.2516  Sterimol/L: 20.8952 
 
 Surface and Volume Properties
  Accessible surface: 723.038  Positive charged surface: 406.577  Negative charged surface: 306.031  Volume: 401.875
  Hydrophobic surface: 613.699  Hydrophilic surface: 109.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.