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IFLAB-ZINC05147119

 MMsINC code: MMs02072953
Type: Neutral
Formula: C19H17N3OS2
SMILES:   s1cccc1CNC(=O)CC=1n2cc(nc2SC=1)-c1ccc(cc1)C
InChI:   InChI=1/C19H17N3OS2/c1-13-4-6-14(7-5-13)17-11-22-15(12-25-19(22)21-17)9-18(23)20-10-16-3-2-8-24-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=68.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.497 g/mol  logS: -5.89566  SlogP: 4.79702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025444  Sterimol/B1: 2.96134  Sterimol/B2: 3.21413  Sterimol/B3: 3.21711
  Sterimol/B4: 9.4614  Sterimol/L: 18.7651 
 
 Surface and Volume Properties
  Accessible surface: 643.35  Positive charged surface: 324.608  Negative charged surface: 318.742  Volume: 339.875
  Hydrophobic surface: 558.808  Hydrophilic surface: 84.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.