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CHEMDIV-ZINC00190348

 MMsINC code: MMs00837288
Type: Neutral
Formula: C19H23N3OS
SMILES:   S1Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)C2CCCCC2)C1
InChI:   InChI=1/C19H23N3OS/c1-13-7-9-15(10-8-13)22-18(16-11-24-12-17(16)21-22)20-19(23)14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=106.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.479 g/mol  logS: -5.62134  SlogP: 4.97912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753658  Sterimol/B1: 2.35773  Sterimol/B2: 3.53601  Sterimol/B3: 3.635
  Sterimol/B4: 10.7094  Sterimol/L: 14.6044 
 
 Surface and Volume Properties
  Accessible surface: 601.278  Positive charged surface: 385.459  Negative charged surface: 215.819  Volume: 332.875
  Hydrophobic surface: 504.196  Hydrophilic surface: 97.082
 
 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


MMs00837289
CHEMDIV-ZINC00190348