MMsINC Database Search


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MMsINC code: MMs02559454

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂S₃

SMILES:

Clc1ccc(NC(=O)CCN2C(=O)/C(/SC2=S)=C\c2sccc2)cc1

InChI:

InChI=1/C17H13ClN2O2S3/c18-11-3-5-12(6-4-11)19-15(21)7-8-20-16(22)14(25-17(20)23)10-13-2-1-9-24-13/h1-6,9-10H,7-8H2,(H,19,21)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3114 kcal/mol

Physical Properties
Molecular Weight: 408.954 g/mol	logS: -6.65726	SlogP: 4.6315	Reactive groups: 0

Topological Properties
Globularity: 0.0455688	Sterimol/B1: 2.75626	Sterimol/B2: 3.44259	Sterimol/B3: 3.49737
Sterimol/B4: 9.50747	Sterimol/L: 18.4192

Surface and Volume Properties
Accessible surface: 632.156	Positive charged surface: 253.494	Negative charged surface: 378.662	Volume: 339.625
Hydrophobic surface: 459.518	Hydrophilic surface: 172.638

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.