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ASINEX-ZINC00791855

 MMsINC code: MMs00165119
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1c2c(ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O3S/c1-17-11-13-20(14-12-17)29(27,28)25-15-5-8-19(16-25)23(26)24-22-10-4-7-18-6-2-3-9-21(18)22/h2-4,6-7,9-14,19H,5,8,15-16H2,1H3,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.95553  SlogP: 4.18762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471228  Sterimol/B1: 2.95077  Sterimol/B2: 3.43185  Sterimol/B3: 4.51686
  Sterimol/B4: 7.33315  Sterimol/L: 20.0036 
 
 Surface and Volume Properties
  Accessible surface: 683.531  Positive charged surface: 381.81  Negative charged surface: 289.857  Volume: 384.25
  Hydrophobic surface: 604.234  Hydrophilic surface: 79.297
 
 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.