MMsINC Database Search


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MMsINC code: MMs00772156

Type: Neutral
Formula: C₁₃H₁₂N₂O₂S

SMILES:

s1cccc1CNC(=O)C(=O)Nc1ccccc1

InChI:

InChI=1/C13H12N2O2S/c16-12(14-9-11-7-4-8-18-11)13(17)15-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8184 kcal/mol

Physical Properties
Molecular Weight: 260.317 g/mol	logS: -3.33411	SlogP: 2.2694	Reactive groups: 0

Topological Properties
Globularity: 0.0341365	Sterimol/B1: 3.01778	Sterimol/B2: 3.18224	Sterimol/B3: 3.88431
Sterimol/B4: 5.05238	Sterimol/L: 16.1675

Surface and Volume Properties
Accessible surface: 494.403	Positive charged surface: 257.077	Negative charged surface: 237.326	Volume: 240.5
Hydrophobic surface: 389.724	Hydrophilic surface: 104.679

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.