MMsINC Database Search


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MMsINC code: MMs00342085

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NC(COC)C)c(OC)cc1

InChI:

InChI=1/C17H25ClN2O5S/c1-12(11-24-2)19-17(21)13-6-8-20(9-7-13)26(22,23)16-10-14(18)4-5-15(16)25-3/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2797 kcal/mol

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

Topological Properties
Globularity: 0.182314	Sterimol/B1: 2.7561	Sterimol/B2: 4.90201	Sterimol/B3: 6.05443
Sterimol/B4: 6.84222	Sterimol/L: 15.4713

Surface and Volume Properties
Accessible surface: 636.352	Positive charged surface: 429.442	Negative charged surface: 206.909	Volume: 358.875
Hydrophobic surface: 526.885	Hydrophilic surface: 109.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.