MMsINC Database Search


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MMsINC code: MMs01610924

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1ccc(C)c1C(=O)NCC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C16H18N2O2S/c1-10-5-4-6-13(12(10)3)18-14(19)9-17-16(20)15-11(2)7-8-21-15/h4-8H,9H2,1-3H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7173 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.12897	SlogP: 3.04186	Reactive groups: 0

Topological Properties
Globularity: 0.0153104	Sterimol/B1: 2.31847	Sterimol/B2: 3.24814	Sterimol/B3: 3.65344
Sterimol/B4: 5.11036	Sterimol/L: 17.7598

Surface and Volume Properties
Accessible surface: 553.072	Positive charged surface: 312.057	Negative charged surface: 241.015	Volume: 292
Hydrophobic surface: 477.392	Hydrophilic surface: 75.68

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.