MMsINC Database Search


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MMsINC code: MMs00920594

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccccc1CC)cccc2)C

InChI:

InChI=1/C19H22N2O3S/c1-3-14-8-6-7-11-17(14)20-19(22)18-12-15-9-4-5-10-16(15)13-21(18)25(2,23)24/h4-11,18H,3,12-13H2,1-2H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2483 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.09847	SlogP: 2.84034	Reactive groups: 0

Topological Properties
Globularity: 0.141017	Sterimol/B1: 2.32797	Sterimol/B2: 4.48928	Sterimol/B3: 4.70994
Sterimol/B4: 8.42005	Sterimol/L: 16.1931

Surface and Volume Properties
Accessible surface: 589.621	Positive charged surface: 348.809	Negative charged surface: 240.812	Volume: 335.125
Hydrophobic surface: 505.574	Hydrophilic surface: 84.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.