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ASINEX-ZINC00791672

 MMsINC code: MMs00165089
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O4S/c1-16-5-11-20(12-6-16)28(25,26)23-13-3-4-18(15-23)21(24)22-14-17-7-9-19(27-2)10-8-17/h5-12,18H,3-4,13-15H2,1-2H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.07207  SlogP: 2.98712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906759  Sterimol/B1: 1.969  Sterimol/B2: 4.17292  Sterimol/B3: 4.19839
  Sterimol/B4: 9.58259  Sterimol/L: 17.1672 
 
 Surface and Volume Properties
  Accessible surface: 680.589  Positive charged surface: 442.513  Negative charged surface: 238.075  Volume: 381.75
  Hydrophobic surface: 570.457  Hydrophilic surface: 110.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.