MMsINC Database Search


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

MMsINC code: MMs01027102

Type: Neutral
Formula: C₂₃H₂₀N₂OS

SMILES:

S(c1c2c([nH]c1C(=O)NCc1ccccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H20N2OS/c1-16-11-13-18(14-12-16)27-22-19-9-5-6-10-20(19)25-21(22)23(26)24-15-17-7-3-2-4-8-17/h2-14,25H,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.755 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -7.06091	SlogP: 5.82392	Reactive groups: 0

Topological Properties
Globularity: 0.1126	Sterimol/B1: 2.44437	Sterimol/B2: 2.45067	Sterimol/B3: 5.99348
Sterimol/B4: 10.7954	Sterimol/L: 16.3834

Surface and Volume Properties
Accessible surface: 662.038	Positive charged surface: 362.38	Negative charged surface: 296.798	Volume: 366.125
Hydrophobic surface: 605.279	Hydrophilic surface: 56.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.