MMsINC Database Search


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MMsINC code: MMs02626869

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂S

SMILES:

Clc1cc(c(nc1)-c1cccnc1)-c1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.288 kcal/mol

Physical Properties
Molecular Weight: 344.822 g/mol	logS: -4.56514	SlogP: 3.8675	Reactive groups: 0

Topological Properties
Globularity: 0.081269	Sterimol/B1: 2.47692	Sterimol/B2: 4.34229	Sterimol/B3: 6.32812
Sterimol/B4: 6.66331	Sterimol/L: 14.2606

Surface and Volume Properties
Accessible surface: 534.853	Positive charged surface: 278.455	Negative charged surface: 250.422	Volume: 296.375
Hydrophobic surface: 443.821	Hydrophilic surface: 91.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.