MMsINC Database Search


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MMsINC code: MMs03354741

Type: Neutral
Formula: C₁₅H₉ClN₂OS₂

SMILES:

Clc1ccccc1N1C(=O)/C(/SC1=S)=C/c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.59 kcal/mol

Physical Properties
Molecular Weight: 332.835 g/mol	logS: -5.69088	SlogP: 4.1408	Reactive groups: 0

Topological Properties
Globularity: 0.0806029	Sterimol/B1: 2.6013	Sterimol/B2: 3.08583	Sterimol/B3: 5.53912
Sterimol/B4: 6.86632	Sterimol/L: 14.1697

Surface and Volume Properties
Accessible surface: 521.691	Positive charged surface: 223.693	Negative charged surface: 297.998	Volume: 282.5
Hydrophobic surface: 394.238	Hydrophilic surface: 127.453

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.