MMsINC Database Search


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MMsINC code: MMs02211313

Type: Neutral
Formula: C₁₄H₁₇NO₂S

SMILES:

S(=O)(=O)(NCC1C2CC(C1)C=C2)c1ccccc1

InChI:

InChI=1/C14H17NO2S/c16-18(17,14-4-2-1-3-5-14)15-10-13-9-11-6-7-12(13)8-11/h1-7,11-13,15H,8-10H2/t11-,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.612 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.64609	SlogP: 2.1771	Reactive groups: 0

Topological Properties
Globularity: 0.152821	Sterimol/B1: 2.43702	Sterimol/B2: 3.41671	Sterimol/B3: 3.94677
Sterimol/B4: 6.43689	Sterimol/L: 13.3398

Surface and Volume Properties
Accessible surface: 479.398	Positive charged surface: 282.599	Negative charged surface: 196.799	Volume: 248.625
Hydrophobic surface: 369.569	Hydrophilic surface: 109.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.