MMsINC Database Search


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MMsINC code: MMs02960998

Type: Neutral
Formula: C₁₃H₁₆ClNO₅S

SMILES:

ClC1CS(=O)(=O)CC1NC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C13H16ClNO5S/c1-19-10-4-3-5-11(20-2)12(10)13(16)15-9-7-21(17,18)6-8(9)14/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8167 kcal/mol

Physical Properties
Molecular Weight: 333.792 g/mol	logS: -2.65706	SlogP: 1.2579	Reactive groups: 0

Topological Properties
Globularity: 0.0874113	Sterimol/B1: 2.45766	Sterimol/B2: 3.71446	Sterimol/B3: 4.29948
Sterimol/B4: 9.22762	Sterimol/L: 13.8566

Surface and Volume Properties
Accessible surface: 519.008	Positive charged surface: 327.949	Negative charged surface: 191.06	Volume: 276.875
Hydrophobic surface: 375.152	Hydrophilic surface: 143.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.