MMsINC Database Search


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MMsINC code: MMs02912567

Type: Neutral
Formula: C₁₃H₂₁NO₃S

SMILES:

S(=O)(=O)(N(CCCC)CC)c1ccc(OC)cc1

InChI:

InChI=1/C13H21NO3S/c1-4-6-11-14(5-2)18(15,16)13-9-7-12(17-3)8-10-13/h7-10H,4-6,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.925 kcal/mol

Physical Properties
Molecular Weight: 271.381 g/mol	logS: -2.72023	SlogP: 2.5059	Reactive groups: 0

Topological Properties
Globularity: 0.121233	Sterimol/B1: 2.52272	Sterimol/B2: 2.55049	Sterimol/B3: 5.04582
Sterimol/B4: 8.72637	Sterimol/L: 13.7647

Surface and Volume Properties
Accessible surface: 500.141	Positive charged surface: 341.878	Negative charged surface: 158.263	Volume: 266.25
Hydrophobic surface: 393.067	Hydrophilic surface: 107.074

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.