MMsINC Database Search


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MMsINC code: MMs02686781

Type: Neutral
Formula: C₁₄H₂₃NO₄S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H23NO4S/c1-5-9-15(10-6-2)20(16,17)12-7-8-13(18-3)14(11-12)19-4/h7-8,11H,5-6,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1842 kcal/mol

Physical Properties
Molecular Weight: 301.407 g/mol	logS: -2.45716	SlogP: 2.5145	Reactive groups: 0

Topological Properties
Globularity: 0.129174	Sterimol/B1: 2.1138	Sterimol/B2: 2.30548	Sterimol/B3: 5.77281
Sterimol/B4: 7.99252	Sterimol/L: 14.5108

Surface and Volume Properties
Accessible surface: 534.152	Positive charged surface: 387.864	Negative charged surface: 146.288	Volume: 293
Hydrophobic surface: 423.827	Hydrophilic surface: 110.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.