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ANALYTICONDISCOVERY-ZINC04260908

 MMsINC code: MMs00034875
Type: Neutral
Formula: C20H22N4O5S
SMILES:   S(=O)(=O)(NC1C2OCC(n3nnc(c3)COC)C2OC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H22N4O5S/c1-27-10-15-9-24(23-21-15)18-12-29-19-17(11-28-20(18)19)22-30(25,26)16-7-6-13-4-2-3-5-14(13)8-16/h2-9,17-20,22H,10-12H2,1H3/t17-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=84.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.485 g/mol  logS: -3.59747  SlogP: 1.6254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129323  Sterimol/B1: 2.26974  Sterimol/B2: 4.21847  Sterimol/B3: 5.82306
  Sterimol/B4: 8.38816  Sterimol/L: 16.955 
 
 Surface and Volume Properties
  Accessible surface: 683.872  Positive charged surface: 428.072  Negative charged surface: 247.474  Volume: 377.125
  Hydrophobic surface: 511.364  Hydrophilic surface: 172.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.