MMsINC Database Search


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

MMsINC code: MMs02721957

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃O₂S

SMILES:

Clc1cc(cc(Cl)c1OC(=O)c1ccccc1)\C=N\NC(=S)N

InChI:

InChI=1/C15H11Cl2N3O2S/c16-11-6-9(8-19-20-15(18)23)7-12(17)13(11)22-14(21)10-4-2-1-3-5-10/h1-8H,(H3,18,20,23)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5982 kcal/mol

Physical Properties
Molecular Weight: 368.244 g/mol	logS: -6.1536	SlogP: 3.3797	Reactive groups: 0

Topological Properties
Globularity: 0.0387814	Sterimol/B1: 3.57463	Sterimol/B2: 3.62324	Sterimol/B3: 3.84781
Sterimol/B4: 5.75379	Sterimol/L: 20.0109

Surface and Volume Properties
Accessible surface: 597.599	Positive charged surface: 245.245	Negative charged surface: 352.354	Volume: 306.625
Hydrophobic surface: 390.934	Hydrophilic surface: 206.665

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.