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PUBCHEM-ZINC05424974

 MMsINC code: MMs03266260
Type: Neutral
Formula: C11H14N4O4S
SMILES:   S(C)c1ncnc2c1n[nH]c2C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H14N4O4S/c1-20-11-7-5(12-3-13-11)6(14-15-7)10-9(18)8(17)4(2-16)19-10/h3-4,8-10,16-18H,2H2,1H3,(H,14,15)/t4-,8+,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=90.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.323 g/mol  logS: -1.68226  SlogP: -0.6757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595365  Sterimol/B1: 3.09992  Sterimol/B2: 3.36274  Sterimol/B3: 3.60646
  Sterimol/B4: 5.39457  Sterimol/L: 15.5937 
 
 Surface and Volume Properties
  Accessible surface: 504.333  Positive charged surface: 342.953  Negative charged surface: 161.38  Volume: 250.5
  Hydrophobic surface: 197.918  Hydrophilic surface: 306.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.