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PUBCHEM-ZINC05807322

 MMsINC code: MMs03393561
Type: Neutral
Formula: C10H12N4O4S
SMILES:   S(C)C1=NC(=O)c2nc(cnc2N1)C(O)C(O)CO
InChI:   InChI=1/C10H12N4O4S/c1-19-10-13-8-6(9(18)14-10)12-4(2-11-8)7(17)5(16)3-15/h2,5,7,15-17H,3H2,1H3,(H,11,13,14,18)/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=79.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.296 g/mol  logS: -0.70605  SlogP: -0.7566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279305  Sterimol/B1: 2.68863  Sterimol/B2: 3.01067  Sterimol/B3: 3.31066
  Sterimol/B4: 5.3674  Sterimol/L: 15.9348 
 
 Surface and Volume Properties
  Accessible surface: 476.271  Positive charged surface: 308.497  Negative charged surface: 167.774  Volume: 233.625
  Hydrophobic surface: 187.826  Hydrophilic surface: 288.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.