MMsINC Database Search


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

MMsINC code: MMs03846230

Type: Neutral
Formula: C₂₁H₂₃NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OCCC(C)C)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO3S/c1-16(2)12-13-25-19-8-6-18(7-9-19)14-21(15-22)26(23,24)20-10-4-17(3)5-11-20/h4-11,14,16H,12-13H2,1-3H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.971 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -6.32593	SlogP: 4.7583	Reactive groups: 0

Topological Properties
Globularity: 0.0470729	Sterimol/B1: 2.15038	Sterimol/B2: 3.84989	Sterimol/B3: 3.90102
Sterimol/B4: 8.67031	Sterimol/L: 19.0988

Surface and Volume Properties
Accessible surface: 657.138	Positive charged surface: 384.499	Negative charged surface: 272.639	Volume: 362.125
Hydrophobic surface: 509.633	Hydrophilic surface: 147.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.