MMsINC Database Search


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MMsINC code: MMs03222052

Type: Neutral
Formula: C₁₄H₁₃NO₃S

SMILES:

S(=O)(=O)(CC(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13NO3S/c16-14(15-12-7-3-1-4-8-12)11-19(17,18)13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.293 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.522	SlogP: 2.099	Reactive groups: 0

Topological Properties
Globularity: 0.0435053	Sterimol/B1: 3.3538	Sterimol/B2: 3.59641	Sterimol/B3: 3.89759
Sterimol/B4: 4.08547	Sterimol/L: 16.705

Surface and Volume Properties
Accessible surface: 496.515	Positive charged surface: 256.442	Negative charged surface: 240.073	Volume: 247.25
Hydrophobic surface: 400.859	Hydrophilic surface: 95.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.