MMsINC Database Search


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MMsINC code: MMs00127212

Type: Neutral
Formula: C₁₄H₂₁NO₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C14H21NO3S/c1-2-18-13-7-9-14(10-8-13)19(16,17)15-11-5-3-4-6-12-15/h7-10H,2-6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2131 kcal/mol

Physical Properties
Molecular Weight: 283.392 g/mol	logS: -2.63195	SlogP: 2.65	Reactive groups: 0

Topological Properties
Globularity: 0.0572081	Sterimol/B1: 2.54542	Sterimol/B2: 4.02717	Sterimol/B3: 4.39299
Sterimol/B4: 4.79743	Sterimol/L: 16.1743

Surface and Volume Properties
Accessible surface: 506.35	Positive charged surface: 337.636	Negative charged surface: 168.713	Volume: 268.75
Hydrophobic surface: 428.593	Hydrophilic surface: 77.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.