MMsINC Database Search


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

MMsINC code: MMs00379010

Type: Neutral
Formula: C₂₄H₁₉ClN₂OS

SMILES:

Clc1ccccc1NC(=O)CSc1nc2c(cc1Cc1ccccc1)cccc2

InChI:

InChI=1/C24H19ClN2OS/c25-20-11-5-7-13-22(20)26-23(28)16-29-24-19(14-17-8-2-1-3-9-17)15-18-10-4-6-12-21(18)27-24/h1-13,15H,14,16H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.316 kcal/mol

Physical Properties
Molecular Weight: 418.948 g/mol	logS: -7.83973	SlogP: 6.20977	Reactive groups: 0

Topological Properties
Globularity: 0.0647047	Sterimol/B1: 2.19525	Sterimol/B2: 2.62655	Sterimol/B3: 5.30928
Sterimol/B4: 11.2028	Sterimol/L: 17.5216

Surface and Volume Properties
Accessible surface: 691.301	Positive charged surface: 358.355	Negative charged surface: 327.538	Volume: 390.125
Hydrophobic surface: 627.622	Hydrophilic surface: 63.679

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.