MMsINC Database Search


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MMsINC code: MMs00019234

Type: Neutral
Formula: C₁₄H₁₃NO₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C14H13NO2S/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3772 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -3.30617	SlogP: 2.43797	Reactive groups: 0

Topological Properties
Globularity: 0.141339	Sterimol/B1: 2.14305	Sterimol/B2: 3.87319	Sterimol/B3: 5.20179
Sterimol/B4: 5.33049	Sterimol/L: 12.39

Surface and Volume Properties
Accessible surface: 451.144	Positive charged surface: 241.413	Negative charged surface: 209.731	Volume: 239.625
Hydrophobic surface: 398.139	Hydrophilic surface: 53.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.