MMsINC Database Search


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MMsINC code: MMs01113268

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C15H16N2O3S/c1-11-3-2-4-13(9-11)15(18)17-10-12-5-7-14(8-6-12)21(16,19)20/h2-9H,10H2,1H3,(H,17,18)(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6626 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.99944	SlogP: 1.83882	Reactive groups: 0

Topological Properties
Globularity: 0.0413589	Sterimol/B1: 3.61784	Sterimol/B2: 3.63249	Sterimol/B3: 3.89649
Sterimol/B4: 4.83298	Sterimol/L: 18.0105

Surface and Volume Properties
Accessible surface: 550.247	Positive charged surface: 296.274	Negative charged surface: 253.973	Volume: 278.875
Hydrophobic surface: 370.233	Hydrophilic surface: 180.014

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01113269
CHEMSTAR-ZINC04506355