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IFLAB-ZINC00190346

 MMsINC code: MMs01977022
Type: Neutral
Formula: C19H23N3OS
SMILES:   S1Cc2c(nn(-c3ccccc3C)c2NC(=O)C2CCCCC2)C1
InChI:   InChI=1/C19H23N3OS/c1-13-7-5-6-10-17(13)22-18(15-11-24-12-16(15)21-22)20-19(23)14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11-12H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=111.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.479 g/mol  logS: -5.30789  SlogP: 4.97912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937292  Sterimol/B1: 2.38955  Sterimol/B2: 4.78699  Sterimol/B3: 5.61037
  Sterimol/B4: 7.53331  Sterimol/L: 14.4771 
 
 Surface and Volume Properties
  Accessible surface: 590.464  Positive charged surface: 386.293  Negative charged surface: 204.172  Volume: 332
  Hydrophobic surface: 499.892  Hydrophilic surface: 90.572
 
 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


MMs01977023
IFLAB-ZINC00190346