MMsINC Database Search


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MMsINC code: MMs00104272

Type: Neutral
Formula: C₁₅H₂₃NO₄S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H23NO4S/c1-11-7-12(2)10-16(9-11)21(17,18)13-5-6-14(19-3)15(8-13)20-4/h5-6,8,11-12H,7,9-10H2,1-4H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4757 kcal/mol

Physical Properties
Molecular Weight: 313.418 g/mol	logS: -2.55689	SlogP: 2.3704	Reactive groups: 0

Topological Properties
Globularity: 0.0809924	Sterimol/B1: 2.35162	Sterimol/B2: 2.87689	Sterimol/B3: 4.74449
Sterimol/B4: 8.13303	Sterimol/L: 14.6806

Surface and Volume Properties
Accessible surface: 547.172	Positive charged surface: 404.06	Negative charged surface: 143.112	Volume: 296.875
Hydrophobic surface: 434.46	Hydrophilic surface: 112.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.