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ASINEX-ZINC04541159

 MMsINC code: MMs00351215
Type: Tautomer
Formula: C20H21NO5S
SMILES:   s1cccc1C\1N(CCOCCO)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C20H21NO5S/c1-13-4-6-14(7-5-13)18(23)16-17(15-3-2-12-27-15)21(20(25)19(16)24)8-10-26-11-9-22/h2-7,12,17,22-23H,8-11H2,1H3/b18-16+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=101.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.456 g/mol  logS: -4.08329  SlogP: 2.58262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0698442  Sterimol/B1: 3.20062  Sterimol/B2: 3.56984  Sterimol/B3: 3.67062
  Sterimol/B4: 9.91841  Sterimol/L: 15.9012 
 
 Surface and Volume Properties
  Accessible surface: 644.878  Positive charged surface: 401.086  Negative charged surface: 243.792  Volume: 357.125
  Hydrophobic surface: 516.507  Hydrophilic surface: 128.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00351213
ASINEX-ZINC04541159