MMsINC Database Search


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MMsINC code: MMs00631191

Type: Neutral
Formula: C₁₄H₁₄N₂O₂S

SMILES:

s1cccc1C(=O)NCC(=O)Nc1ccccc1C

InChI:

InChI=1/C14H14N2O2S/c1-10-5-2-3-6-11(10)16-13(17)9-15-14(18)12-7-4-8-19-12/h2-8H,9H2,1H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9025 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -3.49458	SlogP: 2.42502	Reactive groups: 0

Topological Properties
Globularity: 0.0136678	Sterimol/B1: 2.00635	Sterimol/B2: 2.21287	Sterimol/B3: 3.27619
Sterimol/B4: 6.72743	Sterimol/L: 16.7683

Surface and Volume Properties
Accessible surface: 512.502	Positive charged surface: 269.102	Negative charged surface: 243.4	Volume: 255.125
Hydrophobic surface: 428.51	Hydrophilic surface: 83.992

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.