MMsINC Database Search


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

MMsINC code: MMs03856556

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NC(C)c1cc(OC)ccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H23NO3S/c1-13(2)15-8-10-18(11-9-15)23(20,21)19-14(3)16-6-5-7-17(12-16)22-4/h5-14,19H,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.443 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.87271	SlogP: 3.9536	Reactive groups: 0

Topological Properties
Globularity: 0.0635333	Sterimol/B1: 3.19712	Sterimol/B2: 3.78821	Sterimol/B3: 4.30413
Sterimol/B4: 6.12982	Sterimol/L: 17.7651

Surface and Volume Properties
Accessible surface: 588.146	Positive charged surface: 361.154	Negative charged surface: 226.992	Volume: 326.125
Hydrophobic surface: 447.068	Hydrophilic surface: 141.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.