MMsINC Database Search


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MMsINC code: MMs02828566

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂OS

SMILES:

Clc1cccc(Cl)c1C1SCc2n1c1cc(OC)ccc1n2

InChI:

InChI=1/C16H12Cl2N2OS/c1-21-9-5-6-12-13(7-9)20-14(19-12)8-22-16(20)15-10(17)3-2-4-11(15)18/h2-7,16H,8H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4786 kcal/mol

Physical Properties
Molecular Weight: 351.257 g/mol	logS: -5.81228	SlogP: 5.5073	Reactive groups: 0

Topological Properties
Globularity: 0.146657	Sterimol/B1: 4.03522	Sterimol/B2: 4.1176	Sterimol/B3: 4.79527
Sterimol/B4: 7.02963	Sterimol/L: 12.1112

Surface and Volume Properties
Accessible surface: 517.698	Positive charged surface: 270.217	Negative charged surface: 247.48	Volume: 294.625
Hydrophobic surface: 435.843	Hydrophilic surface: 81.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.