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NCID-ZINC04705721

 MMsINC code: MMs02394362
Type: Neutral
Formula: C17H20N6O4S
SMILES:   S(Cc1nc(ccc1)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C17H20N6O4S/c1-8-3-2-4-9(20-8)6-28-15-11-14(21-17(18)22-15)23(7-19-11)16-13(26)12(25)10(5-24)27-16/h2-4,7,10,12-13,16,24-26H,5-6H2,1H3,(H2,18,21,22)/t10-,12+,13+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=101.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.451 g/mol  logS: -3.56189  SlogP: 0.37762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503339  Sterimol/B1: 2.29551  Sterimol/B2: 3.71419  Sterimol/B3: 6.04413
  Sterimol/B4: 7.35457  Sterimol/L: 18.4141 
 
 Surface and Volume Properties
  Accessible surface: 666.077  Positive charged surface: 458.877  Negative charged surface: 207.2  Volume: 349.5
  Hydrophobic surface: 353.296  Hydrophilic surface: 312.781
 
 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


MMs02394363
NCID-ZINC04705721