MMsINC Database Search


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MMsINC code: MMs01333963

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(C(C)C)C(=O)NCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-14(2)18(19(22)20-13-16-7-5-4-6-8-16)21-25(23,24)17-11-9-15(3)10-12-17/h4-12,14,18,21H,13H2,1-3H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7083 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.368	SlogP: 2.88072	Reactive groups: 0

Topological Properties
Globularity: 0.140427	Sterimol/B1: 2.02984	Sterimol/B2: 3.59722	Sterimol/B3: 3.87911
Sterimol/B4: 11.2783	Sterimol/L: 14.4338

Surface and Volume Properties
Accessible surface: 614	Positive charged surface: 351	Negative charged surface: 262.999	Volume: 347.75
Hydrophobic surface: 485.395	Hydrophilic surface: 128.605

Pharmacophoric Properties
Hydrogen bond donors: 2	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.