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NCID-ZINC04769185

 MMsINC code: MMs02401912
Type: Neutral
Formula: C17H19N5O4S
SMILES:   S(Cc1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C17H19N5O4S/c18-17-20-14-11(15(21-17)27-7-9-4-2-1-3-5-9)19-8-22(14)16-13(25)12(24)10(6-23)26-16/h1-5,8,10,12-13,16,23-25H,6-7H2,(H2,18,20,21)/t10-,12+,13+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=84.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.436 g/mol  logS: -4.35372  SlogP: 0.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528109  Sterimol/B1: 2.52539  Sterimol/B2: 3.84929  Sterimol/B3: 3.89243
  Sterimol/B4: 7.24112  Sterimol/L: 19.3917 
 
 Surface and Volume Properties
  Accessible surface: 646.649  Positive charged surface: 448.349  Negative charged surface: 198.3  Volume: 340
  Hydrophobic surface: 358.036  Hydrophilic surface: 288.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02401913
NCID-ZINC04769185