MMsINC Database Search


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

MMsINC code: MMs00715424

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1sc(C)c(C)c1C(=O)N

InChI:

InChI=1/C18H16ClN3O3S/c1-8-10(3)26-18(13(8)16(20)23)21-17(24)14-9(2)25-22-15(14)11-6-4-5-7-12(11)19/h4-7H,1-3H3,(H2,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7342 kcal/mol

Physical Properties
Molecular Weight: 389.863 g/mol	logS: -6.13507	SlogP: 4.33296	Reactive groups: 0

Topological Properties
Globularity: 0.216928	Sterimol/B1: 4.14775	Sterimol/B2: 5.16581	Sterimol/B3: 5.40841
Sterimol/B4: 7.20885	Sterimol/L: 13.9364

Surface and Volume Properties
Accessible surface: 623.868	Positive charged surface: 301.432	Negative charged surface: 322.436	Volume: 337.375
Hydrophobic surface: 490.19	Hydrophilic surface: 133.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.