MMsINC Database Search


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MMsINC code: MMs00268937

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

s1cccc1CNC(=O)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C15H16N2O2S/c1-10-5-3-7-13(11(10)2)17-15(19)14(18)16-9-12-6-4-8-20-12/h3-8H,9H2,1-2H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8284 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -3.9685	SlogP: 2.88624	Reactive groups: 0

Topological Properties
Globularity: 0.0296211	Sterimol/B1: 2.90166	Sterimol/B2: 3.61688	Sterimol/B3: 4.04129
Sterimol/B4: 5.1584	Sterimol/L: 17.333

Surface and Volume Properties
Accessible surface: 533.915	Positive charged surface: 287.529	Negative charged surface: 246.386	Volume: 272.375
Hydrophobic surface: 440.986	Hydrophilic surface: 92.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.