MMsINC Database Search


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MMsINC code: MMs02119062

Type: Neutral
Formula: C₁₈H₁₇ClO₅S

SMILES:

Clc1cc(ccc1)C(C(C(OC)=O)C(OC)=O)CC(=O)c1sccc1

InChI:

InChI=1/C18H17ClO5S/c1-23-17(21)16(18(22)24-2)13(11-5-3-6-12(19)9-11)10-14(20)15-7-4-8-25-15/h3-9,13,16H,10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0207 kcal/mol

Physical Properties
Molecular Weight: 380.848 g/mol	logS: -4.38942	SlogP: 3.7203	Reactive groups: 0

Topological Properties
Globularity: 0.116178	Sterimol/B1: 3.27813	Sterimol/B2: 5.54205	Sterimol/B3: 6.36496
Sterimol/B4: 6.58609	Sterimol/L: 15.7421

Surface and Volume Properties
Accessible surface: 613.871	Positive charged surface: 353.462	Negative charged surface: 260.409	Volume: 334.875
Hydrophobic surface: 552.994	Hydrophilic surface: 60.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.