MMsINC Database Search


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MMsINC code: MMs00848808

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C14H21NO2S/c1-12(2)11-13-5-7-14(8-6-13)18(16,17)15-9-3-4-10-15/h5-8,12H,3-4,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2636 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -3.8704	SlogP: 2.66957	Reactive groups: 0

Topological Properties
Globularity: 0.087762	Sterimol/B1: 3.06814	Sterimol/B2: 3.16079	Sterimol/B3: 4.48331
Sterimol/B4: 5.09397	Sterimol/L: 15.399

Surface and Volume Properties
Accessible surface: 498.412	Positive charged surface: 332.747	Negative charged surface: 165.665	Volume: 264.625
Hydrophobic surface: 401.645	Hydrophilic surface: 96.767

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.