MMsINC Database Search


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MMsINC code: MMs01207863

Type: Neutral
Formula: C₂₀H₁₄ClNO₄S

SMILES:

Clc1cc(OS(=O)(=O)c2ccc(cc2)C)c(cc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C20H14ClNO4S/c1-13-6-9-15(10-7-13)27(23,24)26-19-12-14(21)8-11-16(19)20-22-17-4-2-3-5-18(17)25-20/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.907 kcal/mol

Physical Properties
Molecular Weight: 399.854 g/mol	logS: -8.00609	SlogP: 5.22432	Reactive groups: 0

Topological Properties
Globularity: 0.212477	Sterimol/B1: 2.26227	Sterimol/B2: 4.7492	Sterimol/B3: 5.3093
Sterimol/B4: 6.08712	Sterimol/L: 14.8094

Surface and Volume Properties
Accessible surface: 529.718	Positive charged surface: 248.527	Negative charged surface: 281.192	Volume: 330.625
Hydrophobic surface: 441.043	Hydrophilic surface: 88.675

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.