MMsINC Database Search


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MMsINC code: MMs02946693

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc2c(cc1)cccc2)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2829 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.17275	SlogP: 3.099	Reactive groups: 0

Topological Properties
Globularity: 0.0281405	Sterimol/B1: 2.26441	Sterimol/B2: 2.51647	Sterimol/B3: 4.52501
Sterimol/B4: 6.74206	Sterimol/L: 19.0635

Surface and Volume Properties
Accessible surface: 591.341	Positive charged surface: 329.129	Negative charged surface: 252.434	Volume: 328
Hydrophobic surface: 500.861	Hydrophilic surface: 90.48

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.