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ENAMINE-ZINC03444634

 MMsINC code: MMs01446480
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1c2c(nc1C=1C(=O)CN(CC(O)C)C=1N)cccc2
InChI:   InChI=1/C14H15N3O2S/c1-8(18)6-17-7-10(19)12(13(17)15)14-16-9-4-2-3-5-11(9)20-14/h2-5,8,18H,6-7,15H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=68.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -2.7064  SlogP: 1.1891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323785  Sterimol/B1: 2.9389  Sterimol/B2: 3.24576  Sterimol/B3: 3.45466
  Sterimol/B4: 5.54328  Sterimol/L: 16.193 
 
 Surface and Volume Properties
  Accessible surface: 504.914  Positive charged surface: 324.161  Negative charged surface: 180.753  Volume: 262.5
  Hydrophobic surface: 324.473  Hydrophilic surface: 180.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.