MMsINC Database Search


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MMsINC code: MMs01158468

Type: Neutral
Formula: C₂₁H₂₂ClNO₄S

SMILES:

Clc1ccccc1C1SCC(N1C(=O)c1ccccc1OC)C(OCCC)=O

InChI:

InChI=1/C21H22ClNO4S/c1-3-12-27-21(25)17-13-28-20(14-8-4-6-10-16(14)22)23(17)19(24)15-9-5-7-11-18(15)26-2/h4-11,17,20H,3,12-13H2,1-2H3/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=235.287 kcal/mol

Physical Properties
Molecular Weight: 419.929 g/mol	logS: -5.93619	SlogP: 4.6537	Reactive groups: 0

Topological Properties
Globularity: 0.106141	Sterimol/B1: 4.02161	Sterimol/B2: 4.44025	Sterimol/B3: 5.77784
Sterimol/B4: 6.43123	Sterimol/L: 16.2622

Surface and Volume Properties
Accessible surface: 641.914	Positive charged surface: 408.233	Negative charged surface: 233.681	Volume: 375.625
Hydrophobic surface: 546.549	Hydrophilic surface: 95.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.