MMsINC Database Search


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MMsINC code: MMs02684855

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C14H21NO2S/c1-11-6-8-15(9-7-11)18(16,17)14-5-4-12(2)13(3)10-14/h4-5,10-11H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9427 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -3.51565	SlogP: 2.72404	Reactive groups: 0

Topological Properties
Globularity: 0.239058	Sterimol/B1: 2.9123	Sterimol/B2: 3.55992	Sterimol/B3: 5.14794
Sterimol/B4: 6.1006	Sterimol/L: 12.4532

Surface and Volume Properties
Accessible surface: 486.088	Positive charged surface: 315.507	Negative charged surface: 170.581	Volume: 262.25
Hydrophobic surface: 407.453	Hydrophilic surface: 78.635

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.