MMsINC Database Search


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MMsINC code: MMs00186477

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)NCC(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8999 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.94322	SlogP: 3.305	Reactive groups: 0

Topological Properties
Globularity: 0.0759376	Sterimol/B1: 3.08709	Sterimol/B2: 3.87762	Sterimol/B3: 4.69345
Sterimol/B4: 6.78851	Sterimol/L: 17.48

Surface and Volume Properties
Accessible surface: 620.512	Positive charged surface: 359.013	Negative charged surface: 261.499	Volume: 346.5
Hydrophobic surface: 470.278	Hydrophilic surface: 150.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.