MMsINC Database Search


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MMsINC code: MMs03163886

Type: Neutral
Formula: C₁₇H₂₃NO₅S

SMILES:

S1CC(N(C1)C(=O)c1ccc(OC)cc1OC)C(OCCCC)=O

InChI:

InChI=1/C17H23NO5S/c1-4-5-8-23-17(20)14-10-24-11-18(14)16(19)13-7-6-12(21-2)9-15(13)22-3/h6-7,9,14H,4-5,8,10-11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7634 kcal/mol

Physical Properties
Molecular Weight: 353.439 g/mol	logS: -3.82437	SlogP: 2.5622	Reactive groups: 0

Topological Properties
Globularity: 0.0823257	Sterimol/B1: 3.15926	Sterimol/B2: 5.28799	Sterimol/B3: 5.41285
Sterimol/B4: 5.86953	Sterimol/L: 19.2847

Surface and Volume Properties
Accessible surface: 633.43	Positive charged surface: 468.125	Negative charged surface: 165.305	Volume: 331.5
Hydrophobic surface: 498.452	Hydrophilic surface: 134.978

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.