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NCID-ZINC04538853

 MMsINC code: MMs02390882
Type: Neutral
Formula: C20H22N4O4S
SMILES:   S(Cc1ccccc1)c1ncnc2n(cnc12)C1OC(C2OC(OC12)(C)C)CO
InChI:   InChI=1/C20H22N4O4S/c1-20(2)27-15-13(8-25)26-19(16(15)28-20)24-11-23-14-17(24)21-10-22-18(14)29-9-12-6-4-3-5-7-12/h3-7,10-11,13,15-16,19,25H,8-9H2,1-2H3/t13-,15-,16-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=111.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -5.58068  SlogP: 2.8903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883947  Sterimol/B1: 2.14305  Sterimol/B2: 4.17348  Sterimol/B3: 5.00225
  Sterimol/B4: 8.19476  Sterimol/L: 18.4237 
 
 Surface and Volume Properties
  Accessible surface: 673.061  Positive charged surface: 456.696  Negative charged surface: 216.365  Volume: 373.875
  Hydrophobic surface: 446.832  Hydrophilic surface: 226.229
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.