MMsINC Database Search


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MMsINC code: MMs01659350

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H22N2O3S/c1-15(16-8-3-2-4-9-16)20-19(22)17-10-7-11-18(14-17)25(23,24)21-12-5-6-13-21/h2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7405 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.09206	SlogP: 3.0576	Reactive groups: 0

Topological Properties
Globularity: 0.061698	Sterimol/B1: 2.20479	Sterimol/B2: 2.73956	Sterimol/B3: 5.5393
Sterimol/B4: 7.23283	Sterimol/L: 17.8029

Surface and Volume Properties
Accessible surface: 626.79	Positive charged surface: 368.623	Negative charged surface: 258.167	Volume: 340
Hydrophobic surface: 513.706	Hydrophilic surface: 113.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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.