MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01462458

Type: Neutral
Formula: C₂₀H₂₃NO₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(Oc1c(C)c(ccc1C)C)=O

InChI:

InChI=1/C20H23NO4S/c1-14-6-7-15(2)19(16(14)3)25-20(22)17-8-10-18(11-9-17)26(23,24)21-12-4-5-13-21/h6-11H,4-5,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9304 kcal/mol

Physical Properties
Molecular Weight: 373.473 g/mol	logS: -4.75974	SlogP: 3.61556	Reactive groups: 0

Topological Properties
Globularity: 0.0571553	Sterimol/B1: 2.09876	Sterimol/B2: 3.68012	Sterimol/B3: 3.80076
Sterimol/B4: 7.52732	Sterimol/L: 17.5184

Surface and Volume Properties
Accessible surface: 635.095	Positive charged surface: 382.586	Negative charged surface: 252.509	Volume: 353.25
Hydrophobic surface: 557.009	Hydrophilic surface: 78.086

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.