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ASINEX-ZINC04883477

 MMsINC code: MMs00393353
Type: Neutral
Formula: C20H30N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1C)c1ccc(OC)cc1
InChI:   InChI=1/C20H30N2O4S/c1-15-5-3-4-6-19(15)21-20(23)16-11-13-22(14-12-16)27(24,25)18-9-7-17(26-2)8-10-18/h7-10,15-16,19H,3-6,11-14H2,1-2H3,(H,21,23)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -3.50316  SlogP: 2.7908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783022  Sterimol/B1: 2.34282  Sterimol/B2: 3.13068  Sterimol/B3: 5.62908
  Sterimol/B4: 6.92209  Sterimol/L: 19.3277 
 
 Surface and Volume Properties
  Accessible surface: 648.606  Positive charged surface: 459.453  Negative charged surface: 189.153  Volume: 375.125
  Hydrophobic surface: 541.588  Hydrophilic surface: 107.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.