MMsINC Database Search


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MMsINC code: MMs02951614

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₃S

SMILES:

Clc1cccc(F)c1CSCC(=O)Nc1ccccc1C(=O)NCc1occc1

InChI:

InChI=1/C21H18ClFN2O3S/c22-17-7-3-8-18(23)16(17)12-29-13-20(26)25-19-9-2-1-6-15(19)21(27)24-11-14-5-4-10-28-14/h1-10H,11-13H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.135 kcal/mol

Physical Properties
Molecular Weight: 432.903 g/mol	logS: -7.04162	SlogP: 5.4068	Reactive groups: 0

Topological Properties
Globularity: 0.030339	Sterimol/B1: 2.78417	Sterimol/B2: 3.4366	Sterimol/B3: 5.00215
Sterimol/B4: 7.56638	Sterimol/L: 22.2072

Surface and Volume Properties
Accessible surface: 705.934	Positive charged surface: 354.609	Negative charged surface: 351.326	Volume: 379.25
Hydrophobic surface: 593.641	Hydrophilic surface: 112.293

Pharmacophoric Properties
Hydrogen bond donors: 2	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.