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NCID-ZINC05567126

 MMsINC code: MMs02475901
Type: Neutral
Formula: C12H14N4O2S
SMILES:   s1c(cnc1N\N=C/c1c(O)c(ncc1CO)C)C
InChI:   InChI=1/C12H14N4O2S/c1-7-3-14-12(19-7)16-15-5-10-9(6-17)4-13-8(2)11(10)18/h3-5,17-18H,6H2,1-2H3,(H,14,16)/b15-5-

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Potential Energy
Epot(MMFF94)=79.2427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.336 g/mol  logS: -1.25599  SlogP: 2.06524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913655  Sterimol/B1: 2.54481  Sterimol/B2: 4.54494  Sterimol/B3: 5.06243
  Sterimol/B4: 5.1389  Sterimol/L: 14.0289 
 
 Surface and Volume Properties
  Accessible surface: 508.591  Positive charged surface: 348.18  Negative charged surface: 160.411  Volume: 252.875
  Hydrophobic surface: 355.494  Hydrophilic surface: 153.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.