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ASINEX-ZINC04511350

 MMsINC code: MMs00345985
Type: Neutral
Formula: C13H17N3OS
SMILES:   s1cccc1C(=O)NCC(n1nc(cc1C)C)C
InChI:   InChI=1/C13H17N3OS/c1-9-7-10(2)16(15-9)11(3)8-14-13(17)12-5-4-6-18-12/h4-7,11H,8H2,1-3H3,(H,14,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=29.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.365 g/mol  logS: -2.41606  SlogP: 2.64794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746553  Sterimol/B1: 2.4612  Sterimol/B2: 3.61538  Sterimol/B3: 3.84411
  Sterimol/B4: 6.4713  Sterimol/L: 15.9368 
 
 Surface and Volume Properties
  Accessible surface: 525.747  Positive charged surface: 293.651  Negative charged surface: 232.096  Volume: 259
  Hydrophobic surface: 450.275  Hydrophilic surface: 75.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.