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SIAL-ZINC05349662

 MMsINC code: MMs03929934
Type: Neutral
Formula: C9H10N4O2S
SMILES:   S(C(CC)C(O)=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H10N4O2S/c1-2-5(9(14)15)16-8-6-7(11-3-10-6)12-4-13-8/h3-5H,2H2,1H3,(H,14,15)(H,10,11,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=34.0077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.271 g/mol  logS: -3.32942  SlogP: 1.3082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927194  Sterimol/B1: 2.16109  Sterimol/B2: 2.49494  Sterimol/B3: 4.4786
  Sterimol/B4: 6.24195  Sterimol/L: 12.3655 
 
 Surface and Volume Properties
  Accessible surface: 428.305  Positive charged surface: 300.499  Negative charged surface: 127.806  Volume: 202.5
  Hydrophobic surface: 197.673  Hydrophilic surface: 230.632
 
 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


MMs03929935
SIAL-ZINC05349662