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NCID-ZINC01559508

 MMsINC code: MMs02222262
Type: Neutral
Formula: C16H18N6O4S
SMILES:   S(CC=C)c1ncnc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C16H18N6O4S/c1-2-3-27-15-9-8-12(17)18-5-19-13(8)22(14(9)20-6-21-15)16-11(25)10(24)7(4-23)26-16/h2,5-7,10-11,16,23-25H,1,3-4H2,(H2,17,18,19)/t7-,10-,11+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=107.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.424 g/mol  logS: -4.64837  SlogP: -0.0582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610775  Sterimol/B1: 3.25475  Sterimol/B2: 4.34781  Sterimol/B3: 4.72008
  Sterimol/B4: 5.76006  Sterimol/L: 17.1679 
 
 Surface and Volume Properties
  Accessible surface: 610.204  Positive charged surface: 437.822  Negative charged surface: 160.718  Volume: 331
  Hydrophobic surface: 233.211  Hydrophilic surface: 376.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02222263
NCID-ZINC01559508