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ASINEX-ZINC00780280

 MMsINC code: MMs00160198
Type: Neutral
Formula: C20H17N3O6S
SMILES:   S1(=O)(=O)N=C(N(CCOC(=O)CN2C(=O)c3c(cccc3)C2=O)C)c2c1cccc2
InChI:   InChI=1/C20H17N3O6S/c1-22(18-15-8-4-5-9-16(15)30(27,28)21-18)10-11-29-17(24)12-23-19(25)13-6-2-3-7-14(13)20(23)26/h2-9H,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=87.5379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.437 g/mol  logS: -4.6736  SlogP: 0.9067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10399  Sterimol/B1: 2.21024  Sterimol/B2: 3.51255  Sterimol/B3: 6.88649
  Sterimol/B4: 7.10826  Sterimol/L: 17.5056 
 
 Surface and Volume Properties
  Accessible surface: 647.202  Positive charged surface: 360.381  Negative charged surface: 286.821  Volume: 359.875
  Hydrophobic surface: 450.168  Hydrophilic surface: 197.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.