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PUBCHEM-ZINC03871165

 MMsINC code: MMs03080245
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)=80.6067 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: 0.094982  Sterimol/B1: 2.24699  Sterimol/B2: 3.37722  Sterimol/B3: 5.46098
  Sterimol/B4: 8.93746  Sterimol/L: 15.898 
 
 Surface and Volume Properties
  Accessible surface: 640.744  Positive charged surface: 421.913  Negative charged surface: 218.831  Volume: 343.875
  Hydrophobic surface: 360.864  Hydrophilic surface: 279.88
 
 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.