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PUBCHEM-ZINC05866933

 MMsINC code: MMs03423936
Type: Neutral
Formula: C15H19N3OS
SMILES:   s1ccnc1NC(=O)C(N(CC)CC)c1ccccc1
InChI:   InChI=1/C15H19N3OS/c1-3-18(4-2)13(12-8-6-5-7-9-12)14(19)17-15-16-10-11-20-15/h5-11,13H,3-4H2,1-2H3,(H,16,17,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=108.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -3.37855  SlogP: 3.2602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15174  Sterimol/B1: 2.48508  Sterimol/B2: 3.35213  Sterimol/B3: 4.13209
  Sterimol/B4: 7.70499  Sterimol/L: 13.2173 
 
 Surface and Volume Properties
  Accessible surface: 506.146  Positive charged surface: 329.208  Negative charged surface: 176.938  Volume: 279.25
  Hydrophobic surface: 423.697  Hydrophilic surface: 82.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03423937
PUBCHEM-ZINC05866933