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IBS-ZINC01273628

 MMsINC code: MMs01765469
Type: Neutral
Formula: C15H15N3O2S
SMILES:   s1cc(nc1C)-c1cnn(C)c1-c1c(O)cc(cc1O)C
InChI:   InChI=1/C15H15N3O2S/c1-8-4-12(19)14(13(20)5-8)15-10(6-16-18(15)3)11-7-21-9(2)17-11/h4-7,19-20H,1-3H3

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Potential Energy
Epot(MMFF94)=70.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -3.11723  SlogP: 3.59784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205451  Sterimol/B1: 4.16661  Sterimol/B2: 4.17168  Sterimol/B3: 4.94019
  Sterimol/B4: 7.15154  Sterimol/L: 12.3049 
 
 Surface and Volume Properties
  Accessible surface: 507.048  Positive charged surface: 318.966  Negative charged surface: 185.331  Volume: 281.125
  Hydrophobic surface: 406.229  Hydrophilic surface: 100.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.