MMsINC Database Search


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MMsINC code: MMs01705736

Type: Neutral
Formula: C₂₀H₂₃NO₄S

SMILES:

s1ccc(-c2ccc(cc2)C)c1C(OCC(=O)N1CC(OC(C1)C)C)=O

InChI:

InChI=1/C20H23NO4S/c1-13-4-6-16(7-5-13)17-8-9-26-19(17)20(23)24-12-18(22)21-10-14(2)25-15(3)11-21/h4-9,14-15H,10-12H2,1-3H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.813 kcal/mol

Physical Properties
Molecular Weight: 373.473 g/mol	logS: -5.48606	SlogP: 3.51612	Reactive groups: 0

Topological Properties
Globularity: 0.0505703	Sterimol/B1: 2.17816	Sterimol/B2: 3.4602	Sterimol/B3: 3.68733
Sterimol/B4: 10.0946	Sterimol/L: 16.4434

Surface and Volume Properties
Accessible surface: 649.872	Positive charged surface: 395.56	Negative charged surface: 254.313	Volume: 354
Hydrophobic surface: 543.649	Hydrophilic surface: 106.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.