MMsINC Database Search


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

MMsINC code: MMs01312356

Type: Neutral
Formula: C₂₄H₂₃NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C24H23NO4S/c1-28-21-15-19(30-2)13-14-20(21)24(27)29-16-22(26)25-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,23H,16H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.074 kcal/mol

Physical Properties
Molecular Weight: 421.517 g/mol	logS: -6.54676	SlogP: 4.5752	Reactive groups: 0

Topological Properties
Globularity: 0.0854719	Sterimol/B1: 2.46406	Sterimol/B2: 4.0995	Sterimol/B3: 5.93225
Sterimol/B4: 9.12533	Sterimol/L: 19.2667

Surface and Volume Properties
Accessible surface: 735.157	Positive charged surface: 435.179	Negative charged surface: 299.978	Volume: 407.125
Hydrophobic surface: 620.119	Hydrophilic surface: 115.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.