MMsINC Database Search


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MMsINC code: MMs02521180

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC)c1ccccc1

InChI:

InChI=1/C16H18N2O3S/c1-17-16(19)13-18(12-14-8-4-2-5-9-14)22(20,21)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2608 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.23891	SlogP: 1.8899	Reactive groups: 0

Topological Properties
Globularity: 0.0926795	Sterimol/B1: 2.51827	Sterimol/B2: 2.68119	Sterimol/B3: 4.87256
Sterimol/B4: 8.75802	Sterimol/L: 14.6693

Surface and Volume Properties
Accessible surface: 534.361	Positive charged surface: 330.277	Negative charged surface: 204.084	Volume: 296.5
Hydrophobic surface: 444.593	Hydrophilic surface: 89.768

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.