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ASINEX-ZINC04999268

 MMsINC code: MMs00428177
Type: Neutral
Formula: C21H30N2O4S
SMILES:   S(=O)(=O)(NC1C2CC(C1)CC2)c1cc(C(=O)N2CCCCCC2)c(OC)cc1
InChI:   InChI=1/C21H30N2O4S/c1-27-20-9-8-17(14-18(20)21(24)23-10-4-2-3-5-11-23)28(25,26)22-19-13-15-6-7-16(19)12-15/h8-9,14-16,19,22H,2-7,10-13H2,1H3/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.547 g/mol  logS: -3.84017  SlogP: 3.1783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182513  Sterimol/B1: 2.43565  Sterimol/B2: 2.49603  Sterimol/B3: 6.49812
  Sterimol/B4: 8.97176  Sterimol/L: 13.9916 
 
 Surface and Volume Properties
  Accessible surface: 615.652  Positive charged surface: 432.82  Negative charged surface: 182.832  Volume: 382.875
  Hydrophobic surface: 518.276  Hydrophilic surface: 97.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.