MMsINC Database Search


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MMsINC code: MMs03717014

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)Cc1ccccc1)C

InChI:

InChI=1/C14H15NO2S/c1-18(16,17)15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8457 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.33924	SlogP: 2.64887	Reactive groups: 0

Topological Properties
Globularity: 0.0923065	Sterimol/B1: 2.93431	Sterimol/B2: 3.35244	Sterimol/B3: 4.08532
Sterimol/B4: 4.60246	Sterimol/L: 14.6709

Surface and Volume Properties
Accessible surface: 482.531	Positive charged surface: 266.088	Negative charged surface: 216.443	Volume: 247.25
Hydrophobic surface: 389.978	Hydrophilic surface: 92.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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.