MMsINC Database Search


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MMsINC code: MMs02982577

Type: Neutral
Formula: C₁₈H₂₀ClNO₄S

SMILES:

Clc1cc(S(=O)(=O)N(Cc2ccccc2)CCC(OCC)=O)ccc1

InChI:

InChI=1/C18H20ClNO4S/c1-2-24-18(21)11-12-20(14-15-7-4-3-5-8-15)25(22,23)17-10-6-9-16(19)13-17/h3-10,13H,2,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5962 kcal/mol

Physical Properties
Molecular Weight: 381.88 g/mol	logS: -4.41793	SlogP: 3.7505	Reactive groups: 1

Topological Properties
Globularity: 0.0772393	Sterimol/B1: 2.57837	Sterimol/B2: 3.49222	Sterimol/B3: 4.91929
Sterimol/B4: 9.37827	Sterimol/L: 15.7686

Surface and Volume Properties
Accessible surface: 623.655	Positive charged surface: 324.151	Negative charged surface: 299.504	Volume: 343.25
Hydrophobic surface: 509.766	Hydrophilic surface: 113.889

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.