MMsINC Database Search


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

MMsINC code: MMs00703183

Type: Neutral
Formula: C₂₃H₂₃NO₂S

SMILES:

S(CCOC)c1ccccc1C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO2S/c1-26-16-17-27-21-15-9-8-14-20(21)23(25)24-22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,22H,16-17H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.933 kcal/mol

Physical Properties
Molecular Weight: 377.508 g/mol	logS: -6.23085	SlogP: 5.04	Reactive groups: 0

Topological Properties
Globularity: 0.130533	Sterimol/B1: 3.93674	Sterimol/B2: 4.47484	Sterimol/B3: 6.31918
Sterimol/B4: 7.95641	Sterimol/L: 18.7131

Surface and Volume Properties
Accessible surface: 681.243	Positive charged surface: 419.131	Negative charged surface: 262.112	Volume: 377.875
Hydrophobic surface: 627.241	Hydrophilic surface: 54.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.