MMsINC Database Search


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MMsINC code: MMs00917756

Type: Neutral
Formula: C₁₇H₁₅ClN₂OS

SMILES:

Clc1cc(ccc1)C(=O)NCCSc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15ClN2OS/c18-13-5-3-4-12(10-13)17(21)19-8-9-22-16-11-20-15-7-2-1-6-14(15)16/h1-7,10-11,20H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2605 kcal/mol

Physical Properties
Molecular Weight: 330.839 g/mol	logS: -5.37094	SlogP: 4.3434	Reactive groups: 0

Topological Properties
Globularity: 0.00346607	Sterimol/B1: 2.37338	Sterimol/B2: 2.37702	Sterimol/B3: 2.94338
Sterimol/B4: 6.67582	Sterimol/L: 19.2633

Surface and Volume Properties
Accessible surface: 587.629	Positive charged surface: 284.391	Negative charged surface: 297.395	Volume: 305.375
Hydrophobic surface: 465.524	Hydrophilic surface: 122.105

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