MMsINC Database Search


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MMsINC code: MMs02774527

Type: Neutral
Formula: C₂₁H₂₄ClNO₅S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)Cc2ccccc2)ccc1OCC(OC)=O

InChI:

InChI=1/C21H24ClNO5S/c1-27-21(24)15-28-20-8-7-18(14-19(20)22)29(25,26)23-11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8005 kcal/mol

Physical Properties
Molecular Weight: 437.944 g/mol	logS: -5.26281	SlogP: 3.53517	Reactive groups: 1

Topological Properties
Globularity: 0.055452	Sterimol/B1: 3.30179	Sterimol/B2: 3.43738	Sterimol/B3: 4.98752
Sterimol/B4: 7.77063	Sterimol/L: 20.2221

Surface and Volume Properties
Accessible surface: 702.921	Positive charged surface: 420.362	Negative charged surface: 282.559	Volume: 390.625
Hydrophobic surface: 599.505	Hydrophilic surface: 103.416

Pharmacophoric Properties
Hydrogen bond donors: 0	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.