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NCID-ZINC04538854

 MMsINC code: MMs02390883
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)=123.153 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: 0.068379  Sterimol/B1: 2.14403  Sterimol/B2: 4.13128  Sterimol/B3: 4.67221
  Sterimol/B4: 7.61869  Sterimol/L: 19.422 
 
 Surface and Volume Properties
  Accessible surface: 670.732  Positive charged surface: 448.709  Negative charged surface: 222.023  Volume: 371.25
  Hydrophobic surface: 434.201  Hydrophilic surface: 236.531
 
 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.