MMsINC Database Search


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MMsINC code: MMs01945162

Type: Neutral
Formula: C₁₈H₂₀ClNO₄S

SMILES:

Clc1cc(S(=O)(=O)N2CCc3c(cc(OC)c(OC)c3)C2C)ccc1

InChI:

InChI=1/C18H20ClNO4S/c1-12-16-11-18(24-3)17(23-2)9-13(16)7-8-20(12)25(21,22)15-6-4-5-14(19)10-15/h4-6,9-12H,7-8H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7936 kcal/mol

Physical Properties
Molecular Weight: 381.88 g/mol	logS: -4.41247	SlogP: 3.76067	Reactive groups: 0

Topological Properties
Globularity: 0.0544271	Sterimol/B1: 2.2922	Sterimol/B2: 4.47456	Sterimol/B3: 5.42076
Sterimol/B4: 5.65818	Sterimol/L: 16.7253

Surface and Volume Properties
Accessible surface: 592.005	Positive charged surface: 354.354	Negative charged surface: 237.651	Volume: 338.75
Hydrophobic surface: 502.826	Hydrophilic surface: 89.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.