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IBS-ZINC05235868

 MMsINC code: MMs01933093
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1cccc1C(=O)NCc1nc2c(n1Cc1ccccc1C)cccc2
InChI:   InChI=1/C21H19N3OS/c1-15-7-2-3-8-16(15)14-24-18-10-5-4-9-17(18)23-20(24)13-22-21(25)19-11-6-12-26-19/h2-12H,13-14H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=80.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.469 g/mol  logS: -5.49293  SlogP: 4.91732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110412  Sterimol/B1: 2.21041  Sterimol/B2: 5.39104  Sterimol/B3: 5.4608
  Sterimol/B4: 7.0441  Sterimol/L: 15.3063 
 
 Surface and Volume Properties
  Accessible surface: 604.554  Positive charged surface: 303.376  Negative charged surface: 301.178  Volume: 344.375
  Hydrophobic surface: 525.307  Hydrophilic surface: 79.247
 
 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.