MMsINC Database Search


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MMsINC code: MMs01681907

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₆S

SMILES:

Clc1cc(C(=O)NNS(=O)(=O)c2cc3OCCCOc3cc2)c(O)cc1

InChI:

InChI=1/C16H15ClN2O6S/c17-10-2-4-13(20)12(8-10)16(21)18-19-26(22,23)11-3-5-14-15(9-11)25-7-1-6-24-14/h2-5,8-9,19-20H,1,6-7H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.901 kcal/mol

Physical Properties
Molecular Weight: 398.823 g/mol	logS: -4.3816	SlogP: 1.8302	Reactive groups: 0

Topological Properties
Globularity: 0.0558806	Sterimol/B1: 2.77973	Sterimol/B2: 3.62239	Sterimol/B3: 4.72197
Sterimol/B4: 8.23328	Sterimol/L: 15.9464

Surface and Volume Properties
Accessible surface: 596.009	Positive charged surface: 316.384	Negative charged surface: 279.625	Volume: 319.625
Hydrophobic surface: 410.677	Hydrophilic surface: 185.332

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.