MMsINC Database Search


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MMsINC code: MMs01628322

Type: Neutral
Formula: C₁₄H₁₄N₂O₂S

SMILES:

s1cccc1CNC(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H14N2O2S/c1-10(17)16-12-6-4-11(5-7-12)14(18)15-9-13-3-2-8-19-13/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)=48.4325 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -3.31503	SlogP: 2.9029	Reactive groups: 0

Topological Properties
Globularity: 0.0285746	Sterimol/B1: 2.46571	Sterimol/B2: 3.27544	Sterimol/B3: 3.95421
Sterimol/B4: 6.41107	Sterimol/L: 16.2077

Surface and Volume Properties
Accessible surface: 517.916	Positive charged surface: 275.914	Negative charged surface: 242.002	Volume: 255.5
Hydrophobic surface: 416.278	Hydrophilic surface: 101.638

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.