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IBS-ZINC01273871

 MMsINC code: MMs01765489
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(CC(O)=O)c1nnc(n1C)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C15H19N3O2S/c1-15(2,3)11-7-5-10(6-8-11)13-16-17-14(18(13)4)21-9-12(19)20/h5-8H,9H2,1-4H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=67.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -6.20161  SlogP: 3.3155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301405  Sterimol/B1: 2.45268  Sterimol/B2: 3.04082  Sterimol/B3: 4.71626
  Sterimol/B4: 4.84842  Sterimol/L: 18.3687 
 
 Surface and Volume Properties
  Accessible surface: 550.504  Positive charged surface: 341.161  Negative charged surface: 209.343  Volume: 292.375
  Hydrophobic surface: 325.294  Hydrophilic surface: 225.21
 
 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


MMs01765490
IBS-ZINC01273871