MMsINC Database Search


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MMsINC code: MMs02521338

Type: Neutral
Formula: C₁₄H₂₁NO₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C)c(OCC)cc1C

InChI:

InChI=1/C14H21NO3S/c1-4-18-13-9-12(3)14(10-11(13)2)19(16,17)15-7-5-6-8-15/h9-10H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3597 kcal/mol

Physical Properties
Molecular Weight: 283.392 g/mol	logS: -2.54935	SlogP: 2.48664	Reactive groups: 0

Topological Properties
Globularity: 0.119023	Sterimol/B1: 2.52578	Sterimol/B2: 3.45504	Sterimol/B3: 5.22919
Sterimol/B4: 6.41418	Sterimol/L: 14.3626

Surface and Volume Properties
Accessible surface: 505.064	Positive charged surface: 344.214	Negative charged surface: 160.85	Volume: 270.75
Hydrophobic surface: 425.629	Hydrophilic surface: 79.435

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.