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ENAMINE-ZINC03306116

 MMsINC code: MMs01361245
Type: Neutral
Formula: C19H19N3OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CNC2CC2)cc1)C
InChI:   InChI=1/C19H19N3OS/c1-12-2-9-16-17(10-12)24-19(22-16)13-3-5-15(6-4-13)21-18(23)11-20-14-7-8-14/h2-6,9-10,14,20H,7-8,11H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=89.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -5.75098  SlogP: 3.96222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106108  Sterimol/B1: 3.05282  Sterimol/B2: 3.05536  Sterimol/B3: 3.93781
  Sterimol/B4: 5.10078  Sterimol/L: 21.5435 
 
 Surface and Volume Properties
  Accessible surface: 631.257  Positive charged surface: 379.55  Negative charged surface: 251.707  Volume: 328.25
  Hydrophobic surface: 501.001  Hydrophilic surface: 130.256
 
 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


MMs01361246
ENAMINE-ZINC03306116