MMsINC Database Search


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MMsINC code: MMs00079517

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

s1c2CC(CCc2c(C(=O)N(C)C)c1NC(=O)c1ccccc1)C

InChI:

InChI=1/C19H22N2O2S/c1-12-9-10-14-15(11-12)24-18(16(14)19(23)21(2)3)20-17(22)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2887 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.96405	SlogP: 3.82694	Reactive groups: 0

Topological Properties
Globularity: 0.0482532	Sterimol/B1: 2.97288	Sterimol/B2: 3.53707	Sterimol/B3: 3.88496
Sterimol/B4: 8.04751	Sterimol/L: 17.4122

Surface and Volume Properties
Accessible surface: 593.263	Positive charged surface: 399.783	Negative charged surface: 193.48	Volume: 331.625
Hydrophobic surface: 519.626	Hydrophilic surface: 73.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.