MMsINC Database Search


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MMsINC code: MMs02148296

Type: Neutral
Formula: C₁₇H₁₂ClFN₂O₃S

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)Nc1ccsc1C(=O)C

InChI:

InChI=1/C17H12ClFN2O3S/c1-8(22)16-12(6-7-25-16)20-17(23)13-9(2)24-21-15(13)14-10(18)4-3-5-11(14)19/h3-7H,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1228 kcal/mol

Physical Properties
Molecular Weight: 378.811 g/mol	logS: -5.858	SlogP: 4.95892	Reactive groups: 0

Topological Properties
Globularity: 0.311464	Sterimol/B1: 2.35928	Sterimol/B2: 4.24441	Sterimol/B3: 5.43997
Sterimol/B4: 9.95771	Sterimol/L: 12.1468

Surface and Volume Properties
Accessible surface: 570.173	Positive charged surface: 240.628	Negative charged surface: 329.545	Volume: 314
Hydrophobic surface: 503.55	Hydrophilic surface: 66.623

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.