MMsINC Database Search


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MMsINC code: MMs01003472

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1cc(ccc1)C)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C19H22N2O3S/c1-13-6-5-7-17(10-13)20(4)25(23,24)18-8-9-19-16(12-18)11-14(2)21(19)15(3)22/h5-10,12,14H,11H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3548 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.21076	SlogP: 3.11759	Reactive groups: 0

Topological Properties
Globularity: 0.0791147	Sterimol/B1: 2.25066	Sterimol/B2: 3.45756	Sterimol/B3: 5.72738
Sterimol/B4: 6.20434	Sterimol/L: 17.0738

Surface and Volume Properties
Accessible surface: 588.254	Positive charged surface: 351.084	Negative charged surface: 237.17	Volume: 334.625
Hydrophobic surface: 477.593	Hydrophilic surface: 110.661

Pharmacophoric Properties
Hydrogen bond donors: 0	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.