MMsINC Database Search


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MMsINC code: MMs01030938

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂S

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(CNCc2sccc2)c1C(O)=O

InChI:

InChI=1/C22H19ClN2O2S/c23-16-9-7-15(8-10-16)14-25-20-6-2-1-5-18(20)19(21(25)22(26)27)13-24-12-17-4-3-11-28-17/h1-11,24H,12-14H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5384 kcal/mol

Physical Properties
Molecular Weight: 410.925 g/mol	logS: -5.50837	SlogP: 6.1917	Reactive groups: 0

Topological Properties
Globularity: 0.0765537	Sterimol/B1: 2.46387	Sterimol/B2: 3.54913	Sterimol/B3: 4.20559
Sterimol/B4: 9.03383	Sterimol/L: 18.8455

Surface and Volume Properties
Accessible surface: 656.466	Positive charged surface: 317.083	Negative charged surface: 334.667	Volume: 379.625
Hydrophobic surface: 558.758	Hydrophilic surface: 97.708

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.