MMsINC Database Search


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MMsINC code: MMs00082653

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)Nc1sc(C(=O)C)c(n1)C

InChI:

InChI=1/C13H11ClN2O2S/c1-7-11(8(2)17)19-13(15-7)16-12(18)9-3-5-10(14)6-4-9/h3-6H,1-2H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5821 kcal/mol

Physical Properties
Molecular Weight: 294.762 g/mol	logS: -4.33911	SlogP: 3.55982	Reactive groups: 0

Topological Properties
Globularity: 0.00646123	Sterimol/B1: 2.23374	Sterimol/B2: 2.37656	Sterimol/B3: 2.51219
Sterimol/B4: 6.33432	Sterimol/L: 16.6698

Surface and Volume Properties
Accessible surface: 501.85	Positive charged surface: 230.795	Negative charged surface: 271.055	Volume: 253.375
Hydrophobic surface: 412.451	Hydrophilic surface: 89.399

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.