MMsINC Database Search


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MMsINC code: MMs01718762

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)N1CCSc2c1cccc2

InChI:

InChI=1/C17H15ClN2O2S/c18-13-7-5-12(6-8-13)17(22)19-11-16(21)20-9-10-23-15-4-2-1-3-14(15)20/h1-8H,9-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.498 kcal/mol

Physical Properties
Molecular Weight: 346.838 g/mol	logS: -5.32598	SlogP: 3.2087	Reactive groups: 0

Topological Properties
Globularity: 0.0141234	Sterimol/B1: 2.52401	Sterimol/B2: 2.61215	Sterimol/B3: 3.39902
Sterimol/B4: 7.735	Sterimol/L: 17.9178

Surface and Volume Properties
Accessible surface: 574.198	Positive charged surface: 289.867	Negative charged surface: 284.331	Volume: 307.75
Hydrophobic surface: 466.306	Hydrophilic surface: 107.892

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.