MMsINC Database Search


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

MMsINC code: MMs01044977

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃S

SMILES:

Clc1c2c(sc1C(=O)NC=1C(Oc3c(cccc3)C=1NCCC)=O)cccc2

InChI:

InChI=1/C21H17ClN2O3S/c1-2-11-23-17-12-7-3-5-9-14(12)27-21(26)18(17)24-20(25)19-16(22)13-8-4-6-10-15(13)28-19/h3-10,23H,2,11H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.332 kcal/mol

Physical Properties
Molecular Weight: 412.897 g/mol	logS: -7.52613	SlogP: 4.5719	Reactive groups: 0

Topological Properties
Globularity: 0.0369461	Sterimol/B1: 2.51134	Sterimol/B2: 3.55484	Sterimol/B3: 3.664
Sterimol/B4: 8.20921	Sterimol/L: 18.3072

Surface and Volume Properties
Accessible surface: 616.628	Positive charged surface: 317.162	Negative charged surface: 294.333	Volume: 360.875
Hydrophobic surface: 512.796	Hydrophilic surface: 103.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.