MMsINC Database Search


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

MMsINC code: MMs01032238

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1ccc(cc1)CSC1=Nc2ncccc2C(=O)N1c1cc(OC)ccc1

InChI:

InChI=1/C21H16ClN3O2S/c1-27-17-5-2-4-16(12-17)25-20(26)18-6-3-11-23-19(18)24-21(25)28-13-14-7-9-15(22)10-8-14/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1419 kcal/mol

Physical Properties
Molecular Weight: 409.897 g/mol	logS: -6.56285	SlogP: 5.5913	Reactive groups: 0

Topological Properties
Globularity: 0.125966	Sterimol/B1: 2.04601	Sterimol/B2: 2.45162	Sterimol/B3: 5.63199
Sterimol/B4: 12.9034	Sterimol/L: 16.8506

Surface and Volume Properties
Accessible surface: 660.71	Positive charged surface: 381.961	Negative charged surface: 278.749	Volume: 366.375
Hydrophobic surface: 564.102	Hydrophilic surface: 96.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.