MMsINC Database Search


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MMsINC code: MMs01354245

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃O₂S

SMILES:

Clc1cc(cnc1Cl)C(=O)Nc1scc(n1)-c1ccc(OC)cc1

InChI:

InChI=1/C16H11Cl2N3O2S/c1-23-11-4-2-9(3-5-11)13-8-24-16(20-13)21-15(22)10-6-12(17)14(18)19-7-10/h2-8H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0799 kcal/mol

Physical Properties
Molecular Weight: 380.255 g/mol	logS: -5.7935	SlogP: 4.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0017707	Sterimol/B1: 2.37434	Sterimol/B2: 2.37479	Sterimol/B3: 3.81105
Sterimol/B4: 4.98397	Sterimol/L: 20.5661

Surface and Volume Properties
Accessible surface: 604.861	Positive charged surface: 290.794	Negative charged surface: 314.067	Volume: 314.875
Hydrophobic surface: 507.748	Hydrophilic surface: 97.113

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

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Ions/Tautomers related molecules: no related molecules available.