MMsINC Database Search


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MMsINC code: MMs01294904

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)NCCC(C)C

InChI:

InChI=1/C19H24N2O3S/c1-15(2)11-12-20-19(22)17-9-6-10-18(13-17)25(23,24)21-14-16-7-4-3-5-8-16/h3-10,13,15,21H,11-12,14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2979 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.69631	SlogP: 3.2074	Reactive groups: 0

Topological Properties
Globularity: 0.0627769	Sterimol/B1: 3.16771	Sterimol/B2: 3.29591	Sterimol/B3: 5.41771
Sterimol/B4: 6.62607	Sterimol/L: 19.2857

Surface and Volume Properties
Accessible surface: 649.551	Positive charged surface: 381.422	Negative charged surface: 268.129	Volume: 347
Hydrophobic surface: 480.541	Hydrophilic surface: 169.01

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: no related molecules available.