MMsINC Database Search


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MMsINC code: MMs01278022

Type: Neutral
Formula: C₂₁H₂₄ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(OCCOc1ccc(cc1)C)=O

InChI:

InChI=1/C21H24ClNO5S/c1-16-5-7-17(8-6-16)27-13-14-28-21(24)19-15-18(9-10-20(19)22)29(25,26)23-11-3-2-4-12-23/h5-10,15H,2-4,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8962 kcal/mol

Physical Properties
Molecular Weight: 437.944 g/mol	logS: -5.48725	SlogP: 4.05882	Reactive groups: 0

Topological Properties
Globularity: 0.0796774	Sterimol/B1: 3.00691	Sterimol/B2: 3.7554	Sterimol/B3: 4.27141
Sterimol/B4: 10.5272	Sterimol/L: 17.6675

Surface and Volume Properties
Accessible surface: 719.846	Positive charged surface: 431.189	Negative charged surface: 288.658	Volume: 393.75
Hydrophobic surface: 633.273	Hydrophilic surface: 86.573

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.