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MMsINC code: MMs02761693

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₅S

SMILES:

Clc1cc(Cl)ccc1-c1oc(cc1)\C=C/1\SC(=O)N(CC(OCC)=O)C\1=O

InChI:

InChI=1/C18H13Cl2NO5S/c1-2-25-16(22)9-21-17(23)15(27-18(21)24)8-11-4-6-14(26-11)12-5-3-10(19)7-13(12)20/h3-8H,2,9H2,1H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5894 kcal/mol

Physical Properties
Molecular Weight: 426.276 g/mol	logS: -7.33538	SlogP: 4.8528	Reactive groups: 1

Topological Properties
Globularity: 0.051641	Sterimol/B1: 3.58544	Sterimol/B2: 4.49408	Sterimol/B3: 4.72656
Sterimol/B4: 6.15119	Sterimol/L: 19.9457

Surface and Volume Properties
Accessible surface: 654.683	Positive charged surface: 304.63	Negative charged surface: 350.053	Volume: 346.25
Hydrophobic surface: 484.652	Hydrophilic surface: 170.031

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