MMsINC Database Search


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MMsINC code: MMs01474720

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₆S

SMILES:

Clc1cc(C(OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)=O)c(OC)cc1

InChI:

InChI=1/C18H19ClN2O6S/c1-21(2)28(24,25)14-7-5-13(6-8-14)20-17(22)11-27-18(23)15-10-12(19)4-9-16(15)26-3/h4-10H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4764 kcal/mol

Physical Properties
Molecular Weight: 426.877 g/mol	logS: -4.46127	SlogP: 2.3944	Reactive groups: 0

Topological Properties
Globularity: 0.0252379	Sterimol/B1: 3.47911	Sterimol/B2: 3.48145	Sterimol/B3: 4.30113
Sterimol/B4: 6.9666	Sterimol/L: 20.1646

Surface and Volume Properties
Accessible surface: 685.391	Positive charged surface: 423.832	Negative charged surface: 261.558	Volume: 363.625
Hydrophobic surface: 543.459	Hydrophilic surface: 141.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.