MMsINC Database Search


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MMsINC code: MMs02627442

Type: Neutral
Formula: C₁₄H₂₃NO₂S

SMILES:

S(=O)(=O)(NC(CCC)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C14H23NO2S/c1-6-7-13(5)15-18(16,17)14-11(3)8-10(2)9-12(14)4/h8-9,13,15H,6-7H2,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8358 kcal/mol

Physical Properties
Molecular Weight: 269.409 g/mol	logS: -3.38913	SlogP: 3.07876	Reactive groups: 0

Topological Properties
Globularity: 0.135724	Sterimol/B1: 3.75772	Sterimol/B2: 4.22231	Sterimol/B3: 4.40357
Sterimol/B4: 4.89033	Sterimol/L: 14.8961

Surface and Volume Properties
Accessible surface: 498.244	Positive charged surface: 316.409	Negative charged surface: 181.836	Volume: 271.75
Hydrophobic surface: 403.783	Hydrophilic surface: 94.461

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

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.