MMsINC Database Search


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MMsINC code: MMs01407794

Type: Neutral
Formula: C₁₇H₁₃ClN₂OS

SMILES:

Clc1ncccc1NC(=O)CSc1cc2c(cc1)cccc2

InChI:

InChI=1/C17H13ClN2OS/c18-17-15(6-3-9-19-17)20-16(21)11-22-14-8-7-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3121 kcal/mol

Physical Properties
Molecular Weight: 328.823 g/mol	logS: -6.068	SlogP: 4.619	Reactive groups: 0

Topological Properties
Globularity: 0.0074234	Sterimol/B1: 2.53522	Sterimol/B2: 3.0731	Sterimol/B3: 4.47634
Sterimol/B4: 4.48908	Sterimol/L: 18.9919

Surface and Volume Properties
Accessible surface: 566.991	Positive charged surface: 274.877	Negative charged surface: 281.043	Volume: 296.5
Hydrophobic surface: 472.433	Hydrophilic surface: 94.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.