MMsINC Database Search


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MMsINC code: MMs01437327

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₆S

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

InChI=1/C21H19ClN2O6S/c22-19-6-2-1-4-16(19)12-23-20(25)14-30-21(26)15-7-9-18(10-8-15)31(27,28)24-13-17-5-3-11-29-17/h1-11,24H,12-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7089 kcal/mol

Physical Properties
Molecular Weight: 462.91 g/mol	logS: -5.79882	SlogP: 3.4175	Reactive groups: 0

Topological Properties
Globularity: 0.031712	Sterimol/B1: 3.08549	Sterimol/B2: 3.1259	Sterimol/B3: 4.69824
Sterimol/B4: 7.03937	Sterimol/L: 23.2757

Surface and Volume Properties
Accessible surface: 748.245	Positive charged surface: 361.416	Negative charged surface: 386.829	Volume: 396.5
Hydrophobic surface: 557.238	Hydrophilic surface: 191.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.