MMsINC Database Search


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MMsINC code: MMs02947890

Type: Neutral
Formula: C₂₂H₁₈ClNO₆S

SMILES:

Clc1ccc(OC(=O)c2ccc(cc2)COC(=O)CNS(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C22H18ClNO6S/c23-18-10-12-19(13-11-18)30-22(26)17-8-6-16(7-9-17)15-29-21(25)14-24-31(27,28)20-4-2-1-3-5-20/h1-13,24H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4115 kcal/mol

Physical Properties
Molecular Weight: 459.906 g/mol	logS: -6.24728	SlogP: 3.8473	Reactive groups: 1

Topological Properties
Globularity: 0.0303611	Sterimol/B1: 2.5029	Sterimol/B2: 3.26342	Sterimol/B3: 4.56823
Sterimol/B4: 8.27986	Sterimol/L: 22.4679

Surface and Volume Properties
Accessible surface: 746.154	Positive charged surface: 354.362	Negative charged surface: 391.792	Volume: 396.875
Hydrophobic surface: 586.5	Hydrophilic surface: 159.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.