MMsINC Database Search


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

MMsINC code: MMs01027305

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)N2CCCCC2)cc(OC)cc3)cc1

InChI:

InChI=1/C21H21ClN2O2S/c1-26-15-7-10-17-18(13-15)23-19(21(25)24-11-3-2-4-12-24)20(17)27-16-8-5-14(22)6-9-16/h5-10,13,23H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6109 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -6.25192	SlogP: 5.6072	Reactive groups: 0

Topological Properties
Globularity: 0.118001	Sterimol/B1: 2.19329	Sterimol/B2: 3.64196	Sterimol/B3: 3.79466
Sterimol/B4: 11.5932	Sterimol/L: 15.6652

Surface and Volume Properties
Accessible surface: 642.407	Positive charged surface: 389.307	Negative charged surface: 251.465	Volume: 368.75
Hydrophobic surface: 586.25	Hydrophilic surface: 56.157

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.