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PUBCHEM-ZINC03871168

 MMsINC code: MMs03080248
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+/m0/s1

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Potential Energy
Epot(MMFF94)=93.6966 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: 0.0781028  Sterimol/B1: 2.53009  Sterimol/B2: 3.27834  Sterimol/B3: 6.39488
  Sterimol/B4: 6.67263  Sterimol/L: 18.3647 
 
 Surface and Volume Properties
  Accessible surface: 633.594  Positive charged surface: 403.573  Negative charged surface: 230.021  Volume: 343.75
  Hydrophobic surface: 351.339  Hydrophilic surface: 282.255
 
 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.