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NCID-ZINC04707111

 MMsINC code: MMs02395282
Type: Neutral
Formula: C16H18N6O4S
SMILES:   S(Cc1cccnc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C16H18N6O4S/c17-16-20-13-10(14(21-16)27-6-8-2-1-3-18-4-8)19-7-22(13)15-12(25)11(24)9(5-23)26-15/h1-4,7,9,11-12,15,23-25H,5-6H2,(H2,17,20,21)/t9-,11+,12+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=97.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.424 g/mol  logS: -3.09558  SlogP: 0.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458584  Sterimol/B1: 2.43426  Sterimol/B2: 3.34934  Sterimol/B3: 4.88663
  Sterimol/B4: 7.26272  Sterimol/L: 18.4351 
 
 Surface and Volume Properties
  Accessible surface: 627.257  Positive charged surface: 452.065  Negative charged surface: 175.193  Volume: 334.875
  Hydrophobic surface: 309.718  Hydrophilic surface: 317.539
 
 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


MMs02395283
NCID-ZINC04707111