MMsINC Database Search


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MMsINC code: MMs02051459

Type: Neutral
Formula: C₂₀H₁₉ClN₂OS

SMILES:

Clc1ccc(cc1)C(=O)NCCc1sc(nc1C)-c1ccc(cc1)C

InChI:

InChI=1/C20H19ClN2OS/c1-13-3-5-16(6-4-13)20-23-14(2)18(25-20)11-12-22-19(24)15-7-9-17(21)10-8-15/h3-10H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3442 kcal/mol

Physical Properties
Molecular Weight: 370.904 g/mol	logS: -6.59019	SlogP: 5.05281	Reactive groups: 0

Topological Properties
Globularity: 0.0327841	Sterimol/B1: 2.91333	Sterimol/B2: 3.57485	Sterimol/B3: 3.74767
Sterimol/B4: 6.39374	Sterimol/L: 22.4292

Surface and Volume Properties
Accessible surface: 660.544	Positive charged surface: 336.799	Negative charged surface: 323.745	Volume: 351.125
Hydrophobic surface: 600.391	Hydrophilic surface: 60.153

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.