MMsINC Database Search


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MMsINC code: MMs01349775

Type: Neutral
Formula: C₂₂H₁₆ClNO₃S

SMILES:

Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(OCCOc1ccccc1)=O

InChI:

InChI=1/C22H16ClNO3S/c23-21-11-10-20(28-21)19-14-17(16-8-4-5-9-18(16)24-19)22(25)27-13-12-26-15-6-2-1-3-7-15/h1-11,14H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0733 kcal/mol

Physical Properties
Molecular Weight: 409.893 g/mol	logS: -7.26315	SlogP: 5.8525	Reactive groups: 0

Topological Properties
Globularity: 0.0338876	Sterimol/B1: 3.35853	Sterimol/B2: 3.54027	Sterimol/B3: 6.43003
Sterimol/B4: 7.73189	Sterimol/L: 17.7377

Surface and Volume Properties
Accessible surface: 688.357	Positive charged surface: 330.196	Negative charged surface: 353.064	Volume: 366.625
Hydrophobic surface: 634.786	Hydrophilic surface: 53.571

Pharmacophoric Properties
Hydrogen bond donors: 0	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.