MMsINC Database Search


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MMsINC code: MMs01276657

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₆S

SMILES:

Clc1cc(OC)c(NC(=O)COC(=O)c2cc(S(=O)(=O)NC)ccc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5484 kcal/mol

Physical Properties
Molecular Weight: 426.877 g/mol	logS: -4.54616	SlogP: 2.36062	Reactive groups: 0

Topological Properties
Globularity: 0.0206971	Sterimol/B1: 1.969	Sterimol/B2: 3.38915	Sterimol/B3: 3.5675
Sterimol/B4: 8.89136	Sterimol/L: 19.776

Surface and Volume Properties
Accessible surface: 683.469	Positive charged surface: 413.373	Negative charged surface: 270.096	Volume: 360.75
Hydrophobic surface: 507.439	Hydrophilic surface: 176.03

Pharmacophoric Properties
Hydrogen bond donors: 2	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.