MMsINC Database Search


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MMsINC code: MMs02064414

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

s1cccc1CNC(=O)C(=O)Nc1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6434 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -4.0098	SlogP: 2.83177	Reactive groups: 0

Topological Properties
Globularity: 0.0371563	Sterimol/B1: 2.53753	Sterimol/B2: 2.78742	Sterimol/B3: 4.4427
Sterimol/B4: 7.47523	Sterimol/L: 16.2223

Surface and Volume Properties
Accessible surface: 537.467	Positive charged surface: 290.062	Negative charged surface: 247.405	Volume: 273.875
Hydrophobic surface: 429.881	Hydrophilic surface: 107.586

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.