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MMsINC code: MMs02627545

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C16H18N2O3S/c1-2-15(12-6-4-3-5-7-12)16(19)18-13-8-10-14(11-9-13)22(17,20)21/h3-11,15H,2H2,1H3,(H,18,19)(H2,17,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2926 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.35994	SlogP: 2.4663	Reactive groups: 0

Topological Properties
Globularity: 0.0624791	Sterimol/B1: 2.36129	Sterimol/B2: 3.61119	Sterimol/B3: 3.94043
Sterimol/B4: 7.19027	Sterimol/L: 15.7947

Surface and Volume Properties
Accessible surface: 560.467	Positive charged surface: 316.098	Negative charged surface: 244.369	Volume: 292.125
Hydrophobic surface: 380.815	Hydrophilic surface: 179.652

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02627546
PUBCHEM-ZINC00030796