MMsINC Database Search


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

MMsINC code: MMs01027203

Type: Neutral
Formula: C₂₄H₂₁ClN₂OS

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)NCc2ccccc2C)cc(cc3)C)cc1

InChI:

InChI=1/C24H21ClN2OS/c1-15-7-12-20-21(13-15)27-22(23(20)29-19-10-8-18(25)9-11-19)24(28)26-14-17-6-4-3-5-16(17)2/h3-13,27H,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1367 kcal/mol

Physical Properties
Molecular Weight: 420.964 g/mol	logS: -8.26912	SlogP: 6.78574	Reactive groups: 0

Topological Properties
Globularity: 0.11884	Sterimol/B1: 2.28634	Sterimol/B2: 3.70177	Sterimol/B3: 5.18347
Sterimol/B4: 12.025	Sterimol/L: 15.729

Surface and Volume Properties
Accessible surface: 706.948	Positive charged surface: 353.484	Negative charged surface: 350.961	Volume: 398.75
Hydrophobic surface: 653.294	Hydrophilic surface: 53.654

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.