MMsINC Database Search


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MMsINC code: MMs02912020

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(CC(=O)N1CCc2c1cccc2)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H18N2O3S/c1-20-12-18(15-7-3-5-9-17(15)20)25(23,24)13-19(22)21-11-10-14-6-2-4-8-16(14)21/h2-9,12H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3764 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -3.78379	SlogP: 2.90047	Reactive groups: 0

Topological Properties
Globularity: 0.115522	Sterimol/B1: 2.40851	Sterimol/B2: 4.40613	Sterimol/B3: 5.87139
Sterimol/B4: 6.23006	Sterimol/L: 15.0573

Surface and Volume Properties
Accessible surface: 584.965	Positive charged surface: 339.932	Negative charged surface: 241.141	Volume: 324.875
Hydrophobic surface: 482.374	Hydrophilic surface: 102.591

Pharmacophoric Properties
Hydrogen bond donors: 0	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.