MMsINC Database Search


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MMsINC code: MMs01493773

Type: Neutral
Formula: C₂₀H₂₀ClNO₆S

SMILES:

Clc1ccc(cc1)COc1ccccc1C(OCC(=O)NC1CCS(=O)(=O)C1)=O

InChI:

InChI=1/C20H20ClNO6S/c21-15-7-5-14(6-8-15)11-27-18-4-2-1-3-17(18)20(24)28-12-19(23)22-16-9-10-29(25,26)13-16/h1-8,16H,9-13H2,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0335 kcal/mol

Physical Properties
Molecular Weight: 437.9 g/mol	logS: -4.95353	SlogP: 2.6455	Reactive groups: 0

Topological Properties
Globularity: 0.040126	Sterimol/B1: 2.48888	Sterimol/B2: 3.46328	Sterimol/B3: 3.82896
Sterimol/B4: 11.8088	Sterimol/L: 18.6866

Surface and Volume Properties
Accessible surface: 718.097	Positive charged surface: 376.855	Negative charged surface: 341.242	Volume: 378.125
Hydrophobic surface: 561.848	Hydrophilic surface: 156.249

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.