MMsINC Database Search


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MMsINC code: MMs03198249

Type: Neutral
Formula: C₂₂H₂₀ClNO₂S

SMILES:

Clc1ccc(SCc2ccc(cc2)C(=O)NCC(O)c2ccccc2)cc1

InChI:

InChI=1/C22H20ClNO2S/c23-19-10-12-20(13-11-19)27-15-16-6-8-18(9-7-16)22(26)24-14-21(25)17-4-2-1-3-5-17/h1-13,21,25H,14-15H2,(H,24,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7726 kcal/mol

Physical Properties
Molecular Weight: 397.926 g/mol	logS: -6.61996	SlogP: 5.4576	Reactive groups: 0

Topological Properties
Globularity: 0.0311072	Sterimol/B1: 3.08643	Sterimol/B2: 3.31441	Sterimol/B3: 4.0025
Sterimol/B4: 4.31679	Sterimol/L: 24.2845

Surface and Volume Properties
Accessible surface: 700.004	Positive charged surface: 337.758	Negative charged surface: 362.246	Volume: 373.875
Hydrophobic surface: 582.428	Hydrophilic surface: 117.576

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