MMsINC Database Search


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MMsINC code: MMs01267379

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C19H24N2O4S/c1-14-10-15(2)13-21(12-14)26(23,24)18-7-5-16(6-8-18)19(22)20-11-17-4-3-9-25-17/h3-9,14-15H,10-13H2,1-2H3,(H,20,22)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1172 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.12173	SlogP: 3.1426	Reactive groups: 0

Topological Properties
Globularity: 0.0553808	Sterimol/B1: 2.46492	Sterimol/B2: 3.51769	Sterimol/B3: 6.00403
Sterimol/B4: 6.73718	Sterimol/L: 18.5434

Surface and Volume Properties
Accessible surface: 647.561	Positive charged surface: 380.777	Negative charged surface: 266.784	Volume: 352.75
Hydrophobic surface: 489.034	Hydrophilic surface: 158.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.