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PUBCHEM-ZINC01703042

 MMsINC code: MMs02818850
Type: Neutral
Formula: C10H12N4O2S
SMILES:   S(C(CCC)C(O)=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C10H12N4O2S/c1-2-3-6(10(15)16)17-9-7-8(12-4-11-7)13-5-14-9/h4-6H,2-3H2,1H3,(H,15,16)(H,11,12,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=35.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.298 g/mol  logS: -3.84464  SlogP: 1.6983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867496  Sterimol/B1: 2.9031  Sterimol/B2: 3.0561  Sterimol/B3: 3.95671
  Sterimol/B4: 6.02937  Sterimol/L: 13.7078 
 
 Surface and Volume Properties
  Accessible surface: 451.499  Positive charged surface: 327.545  Negative charged surface: 123.954  Volume: 219.125
  Hydrophobic surface: 222.932  Hydrophilic surface: 228.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02818851
PUBCHEM-ZINC01703042