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PUBCHEM-ZINC05115820

 MMsINC code: MMs03203609
Type: Neutral
Formula: C11H15N5O3S
SMILES:   S(CC1OC(C(O)C1O)c1[nH]nc2c1ncnc2N)C
InChI:   InChI=1/C11H15N5O3S/c1-20-2-4-8(17)9(18)10(19-4)6-5-7(16-15-6)11(12)14-3-13-5/h3-4,8-10,17-18H,2H2,1H3,(H,15,16)(H2,12,13,14)/t4-,8-,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=90.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.339 g/mol  logS: -1.57616  SlogP: -0.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524647  Sterimol/B1: 2.21506  Sterimol/B2: 2.95953  Sterimol/B3: 3.50915
  Sterimol/B4: 7.05674  Sterimol/L: 15.6219 
 
 Surface and Volume Properties
  Accessible surface: 513.62  Positive charged surface: 357.781  Negative charged surface: 155.839  Volume: 254.375
  Hydrophobic surface: 192.346  Hydrophilic surface: 321.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.