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ASINEX-ZINC04043844

 MMsINC code: MMs00298111
Type: Neutral
Formula: C21H26N2O3S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CNC(C)c1ccccc1
InChI:   InChI=1/C21H26N2O3S/c1-3-26-21(25)19-16-11-7-8-12-17(16)27-20(19)23-18(24)13-22-14(2)15-9-5-4-6-10-15/h4-6,9-10,14,22H,3,7-8,11-13H2,1-2H3,(H,23,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -5.21178  SlogP: 4.18834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536679  Sterimol/B1: 2.30812  Sterimol/B2: 2.51311  Sterimol/B3: 5.38379
  Sterimol/B4: 10.2892  Sterimol/L: 18.5887 
 
 Surface and Volume Properties
  Accessible surface: 700.973  Positive charged surface: 461.339  Negative charged surface: 239.633  Volume: 375.625
  Hydrophobic surface: 577.8  Hydrophilic surface: 123.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00298112
ASINEX-ZINC04043844