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ASINEX-ZINC00953695

 MMsINC code: MMs00226468
Type: Neutral
Formula: C21H24N2O3S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCOCC2)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C21H24N2O3S/c1-14-7-8-16-17(13-14)27-20(22-19(24)15-5-3-2-4-6-15)18(16)21(25)23-9-11-26-12-10-23/h2-6,14H,7-13H2,1H3,(H,22,24)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -5.25553  SlogP: 3.59754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725233  Sterimol/B1: 3.65291  Sterimol/B2: 4.10384  Sterimol/B3: 4.43266
  Sterimol/B4: 8.28551  Sterimol/L: 17.3879 
 
 Surface and Volume Properties
  Accessible surface: 622.22  Positive charged surface: 419.78  Negative charged surface: 202.44  Volume: 363.625
  Hydrophobic surface: 536.098  Hydrophilic surface: 86.122
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.