MMsINC Database Search


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MMsINC code: MMs01505907

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)c1ccccc1SC

InChI:

InChI=1/C15H13ClN2O2S/c1-21-13-8-3-2-7-12(13)15(20)18-17-14(19)10-5-4-6-11(16)9-10/h2-9H,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1659 kcal/mol

Physical Properties
Molecular Weight: 320.8 g/mol	logS: -5.33909	SlogP: 3.1367	Reactive groups: 0

Topological Properties
Globularity: 0.00249441	Sterimol/B1: 2.373	Sterimol/B2: 2.37698	Sterimol/B3: 2.74086
Sterimol/B4: 7.65592	Sterimol/L: 16.1667

Surface and Volume Properties
Accessible surface: 551.55	Positive charged surface: 248.917	Negative charged surface: 302.632	Volume: 284.25
Hydrophobic surface: 429.521	Hydrophilic surface: 122.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.