MMsINC Database Search


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MMsINC code: MMs01433138

Type: Neutral
Formula: C₁₇H₁₅ClN₂OS₂

SMILES:

Clc1cc2nc(sc2cc1)SCC(=O)N(CC)c1ccccc1

InChI:

InChI=1/C17H15ClN2OS2/c1-2-20(13-6-4-3-5-7-13)16(21)11-22-17-19-14-10-12(18)8-9-15(14)23-17/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.754 kcal/mol

Physical Properties
Molecular Weight: 362.905 g/mol	logS: -6.64507	SlogP: 5.0949	Reactive groups: 0

Topological Properties
Globularity: 0.0386837	Sterimol/B1: 2.53452	Sterimol/B2: 2.56319	Sterimol/B3: 4.63699
Sterimol/B4: 6.25092	Sterimol/L: 19.8952

Surface and Volume Properties
Accessible surface: 597.542	Positive charged surface: 275.158	Negative charged surface: 322.384	Volume: 322.75
Hydrophobic surface: 479.465	Hydrophilic surface: 118.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.