MMsINC Database Search


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MMsINC code: MMs01497247

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₆S

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(OCC(=O)NCc1ccccc1OC)=O

InChI:

InChI=1/C19H21ClN2O6S/c1-22(2)29(25,26)14-8-9-16(20)15(10-14)19(24)28-12-18(23)21-11-13-6-4-5-7-17(13)27-3/h4-10H,11-12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4653 kcal/mol

Physical Properties
Molecular Weight: 440.904 g/mol	logS: -4.40531	SlogP: 2.3385	Reactive groups: 0

Topological Properties
Globularity: 0.0540931	Sterimol/B1: 2.42221	Sterimol/B2: 4.07654	Sterimol/B3: 4.40873
Sterimol/B4: 9.0358	Sterimol/L: 19.6437

Surface and Volume Properties
Accessible surface: 713.533	Positive charged surface: 457.447	Negative charged surface: 256.086	Volume: 383.375
Hydrophobic surface: 572.477	Hydrophilic surface: 141.056

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.