MMsINC Database Search


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MMsINC code: MMs00229707

Type: Neutral
Formula: C₁₅H₉ClN₂OS₂

SMILES:

Clc1ccc(N2C(=O)/C(/SC2=S)=C\c2cccnc2)cc1

InChI:

InChI=1/C15H9ClN2OS2/c16-11-3-5-12(6-4-11)18-14(19)13(21-15(18)20)8-10-2-1-7-17-9-10/h1-9H/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2434 kcal/mol

Physical Properties
Molecular Weight: 332.835 g/mol	logS: -5.53796	SlogP: 4.1408	Reactive groups: 0

Topological Properties
Globularity: 0.107865	Sterimol/B1: 2.66751	Sterimol/B2: 2.93299	Sterimol/B3: 4.49767
Sterimol/B4: 7.50345	Sterimol/L: 14.2177

Surface and Volume Properties
Accessible surface: 536.048	Positive charged surface: 239.96	Negative charged surface: 296.088	Volume: 279.5
Hydrophobic surface: 391.854	Hydrophilic surface: 144.194

Pharmacophoric Properties
Hydrogen bond donors: 0	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.