MMsINC Database Search


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MMsINC code: MMs01674515

Type: Neutral
Formula: C₂₁H₁₇ClN₂OS

SMILES:

Clc1ccc(cc1)C(=O)NCC(c1c2c([nH]c1)cccc2)c1sccc1

InChI:

InChI=1/C21H17ClN2OS/c22-15-9-7-14(8-10-15)21(25)24-13-18(20-6-3-11-26-20)17-12-23-19-5-2-1-4-16(17)19/h1-12,18,23H,13H2,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4322 kcal/mol

Physical Properties
Molecular Weight: 380.899 g/mol	logS: -5.8337	SlogP: 5.4447	Reactive groups: 0

Topological Properties
Globularity: 0.124936	Sterimol/B1: 2.1245	Sterimol/B2: 2.48471	Sterimol/B3: 5.94761
Sterimol/B4: 8.12308	Sterimol/L: 18.3149

Surface and Volume Properties
Accessible surface: 633.363	Positive charged surface: 292.365	Negative charged surface: 336.283	Volume: 350.125
Hydrophobic surface: 553.889	Hydrophilic surface: 79.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.