MMsINC Database Search


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MMsINC code: MMs03893033

Type: Neutral
Formula: C₁₇H₂₅NO₄S

SMILES:

S1CCC(=O)N(CCCOCC)C1c1c(OC)cccc1OC

InChI:

InChI=1/C17H25NO4S/c1-4-22-11-6-10-18-15(19)9-12-23-17(18)16-13(20-2)7-5-8-14(16)21-3/h5,7-8,17H,4,6,9-12H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0256 kcal/mol

Physical Properties
Molecular Weight: 339.456 g/mol	logS: -3.10077	SlogP: 3.19	Reactive groups: 0

Topological Properties
Globularity: 0.369419	Sterimol/B1: 3.62367	Sterimol/B2: 4.20338	Sterimol/B3: 5.4204
Sterimol/B4: 7.57066	Sterimol/L: 14.6138

Surface and Volume Properties
Accessible surface: 584.096	Positive charged surface: 463.276	Negative charged surface: 120.82	Volume: 328.25
Hydrophobic surface: 497.939	Hydrophilic surface: 86.157

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.