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PUBCHEM-ZINC03871166

 MMsINC code: MMs03080246
Type: Neutral
Formula: C17H19N5O5S
SMILES:   S(OCC1OC(n2c3ncnc(N)c3nc2)CC1O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H19N5O5S/c1-10-2-4-11(5-3-10)28(24,25)26-7-13-12(23)6-14(27-13)22-9-21-15-16(18)19-8-20-17(15)22/h2-5,8-9,12-14,23H,6-7H2,1H3,(H2,18,19,20)/t12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=79.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.435 g/mol  logS: -4.23304  SlogP: 0.86632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049629  Sterimol/B1: 2.53745  Sterimol/B2: 3.9376  Sterimol/B3: 5.36918
  Sterimol/B4: 5.53409  Sterimol/L: 20.3016 
 
 Surface and Volume Properties
  Accessible surface: 651.532  Positive charged surface: 419.876  Negative charged surface: 231.656  Volume: 345.375
  Hydrophobic surface: 366.58  Hydrophilic surface: 284.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.