MMsINC Database Search


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MMsINC code: MMs00667911

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₅S

SMILES:

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

InChI:

InChI=1/C17H11Cl2NO5S/c1-24-15(21)8-20-16(22)14(26-17(20)23)7-10-3-5-13(25-10)11-4-2-9(18)6-12(11)19/h2-7H,8H2,1H3/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7875 kcal/mol

Physical Properties
Molecular Weight: 412.249 g/mol	logS: -7.00817	SlogP: 4.4627	Reactive groups: 1

Topological Properties
Globularity: 0.0604205	Sterimol/B1: 2.87443	Sterimol/B2: 4.4566	Sterimol/B3: 4.762
Sterimol/B4: 6.24296	Sterimol/L: 19.0659

Surface and Volume Properties
Accessible surface: 624.978	Positive charged surface: 291.601	Negative charged surface: 333.378	Volume: 329.25
Hydrophobic surface: 474.799	Hydrophilic surface: 150.179

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.