MMsINC Database Search


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MMsINC code: MMs00731304

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C15H16N2O2S/c1-10(2)16-14(18)11-6-3-4-7-12(11)17-15(19)13-8-5-9-20-13/h3-10H,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)=55.2451 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -3.96209	SlogP: 3.1386	Reactive groups: 0

Topological Properties
Globularity: 0.0477062	Sterimol/B1: 2.22752	Sterimol/B2: 2.7435	Sterimol/B3: 4.41122
Sterimol/B4: 8.67332	Sterimol/L: 14.7625

Surface and Volume Properties
Accessible surface: 529.895	Positive charged surface: 286.286	Negative charged surface: 243.608	Volume: 272.375
Hydrophobic surface: 431.745	Hydrophilic surface: 98.15

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.