MMsINC Database Search


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MMsINC code: MMs02733576

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂OS

SMILES:

Clc1cc(ccc1OC)C1=NCC(=S)Nc2c1cc(Cl)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.467 kcal/mol

Physical Properties
Molecular Weight: 351.257 g/mol	logS: -6.65731	SlogP: 4.5923	Reactive groups: 0

Topological Properties
Globularity: 0.0868062	Sterimol/B1: 3.4036	Sterimol/B2: 4.5691	Sterimol/B3: 5.27996
Sterimol/B4: 6.00531	Sterimol/L: 14.3228

Surface and Volume Properties
Accessible surface: 551.092	Positive charged surface: 256.982	Negative charged surface: 294.11	Volume: 296.75
Hydrophobic surface: 442.087	Hydrophilic surface: 109.005

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.