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IBS-ZINC06659876

 MMsINC code: MMs01960219
Type: Neutral
Formula: C15H15N3OS
SMILES:   s1cccc1C(=O)NC(CC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H15N3OS/c1-2-10(18-15(19)13-8-5-9-20-13)14-16-11-6-3-4-7-12(11)17-14/h3-10H,2H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=32.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.371 g/mol  logS: -3.88608  SlogP: 3.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090594  Sterimol/B1: 2.27292  Sterimol/B2: 3.26107  Sterimol/B3: 4.50873
  Sterimol/B4: 8.14814  Sterimol/L: 15.7834 
 
 Surface and Volume Properties
  Accessible surface: 528.318  Positive charged surface: 284.128  Negative charged surface: 244.19  Volume: 267.125
  Hydrophobic surface: 441.566  Hydrophilic surface: 86.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.