MMsINC Database Search


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MMsINC code: MMs01489307

Type: Neutral
Formula: C₂₁H₂₂ClNO₆S

SMILES:

Clc1ccc(cc1)COc1ccccc1C(OCC(=O)N(C)C1CCS(=O)(=O)C1)=O

InChI:

InChI=1/C21H22ClNO6S/c1-23(17-10-11-30(26,27)14-17)20(24)13-29-21(25)18-4-2-3-5-19(18)28-12-15-6-8-16(22)9-7-15/h2-9,17H,10-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.391 kcal/mol

Physical Properties
Molecular Weight: 451.927 g/mol	logS: -4.84754	SlogP: 2.9877	Reactive groups: 0

Topological Properties
Globularity: 0.0418381	Sterimol/B1: 3.56525	Sterimol/B2: 3.68458	Sterimol/B3: 5.68116
Sterimol/B4: 8.78391	Sterimol/L: 18.7044

Surface and Volume Properties
Accessible surface: 728.719	Positive charged surface: 390.365	Negative charged surface: 338.354	Volume: 395.25
Hydrophobic surface: 585.997	Hydrophilic surface: 142.722

Pharmacophoric Properties
Hydrogen bond donors: 0	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.