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ASINEX-ZINC00313121

 MMsINC code: MMs00116507
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)C(CCC)CCC)ccc1
InChI:   InChI=1/C18H23N3O2S/c1-3-6-13(7-4-2)16(22)20-15-9-5-8-14(12-15)17(23)21-18-19-10-11-24-18/h5,8-13H,3-4,6-7H2,1-2H3,(H,20,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=72.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -5.50011  SlogP: 4.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401664  Sterimol/B1: 3.37481  Sterimol/B2: 3.89934  Sterimol/B3: 4.29033
  Sterimol/B4: 5.85256  Sterimol/L: 20.3821 
 
 Surface and Volume Properties
  Accessible surface: 623.884  Positive charged surface: 392.725  Negative charged surface: 231.159  Volume: 335.25
  Hydrophobic surface: 478.17  Hydrophilic surface: 145.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.