MMsINC Database Search


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MMsINC code: MMs00437368

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NC(COC)C)ccc1OC

InChI:

InChI=1/C17H25ClN2O5S/c1-12(11-24-2)19-17(21)13-6-8-20(9-7-13)26(22,23)14-4-5-16(25-3)15(18)10-14/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7987 kcal/mol

Physical Properties
Molecular Weight: 404.915 g/mol	logS: -3.03439	SlogP: 1.9004	Reactive groups: 0

Topological Properties
Globularity: 0.0477819	Sterimol/B1: 3.25069	Sterimol/B2: 3.80326	Sterimol/B3: 5.15821
Sterimol/B4: 6.05938	Sterimol/L: 19.2253

Surface and Volume Properties
Accessible surface: 664.889	Positive charged surface: 457.553	Negative charged surface: 207.336	Volume: 360.25
Hydrophobic surface: 552.509	Hydrophilic surface: 112.38

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