MMsINC Database Search


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MMsINC code: MMs03591625

Type: Neutral
Formula: C₁₅H₉ClN₂O₂S₃

SMILES:

Clc1cc(ccc1)C(=O)NN1C(=O)/C(/SC1=S)=C/c1sccc1

InChI:

InChI=1/C15H9ClN2O2S3/c16-10-4-1-3-9(7-10)13(19)17-18-14(20)12(23-15(18)21)8-11-5-2-6-22-11/h1-8H,(H,17,19)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9354 kcal/mol

Physical Properties
Molecular Weight: 380.9 g/mol	logS: -6.8313	SlogP: 3.9477	Reactive groups: 0

Topological Properties
Globularity: 0.0726919	Sterimol/B1: 2.67304	Sterimol/B2: 4.26765	Sterimol/B3: 5.89767
Sterimol/B4: 7.10577	Sterimol/L: 15.3225

Surface and Volume Properties
Accessible surface: 572.353	Positive charged surface: 190.93	Negative charged surface: 381.424	Volume: 306.5
Hydrophobic surface: 404.851	Hydrophilic surface: 167.502

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.