MMsINC Database Search


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MMsINC code: MMs01239240

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C17H16Cl2N2O4S/c18-13-2-4-14(5-3-13)20-17(22)12-1-6-15(19)16(11-12)26(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6085 kcal/mol

Physical Properties
Molecular Weight: 415.297 g/mol	logS: -5.02849	SlogP: 3.2666	Reactive groups: 0

Topological Properties
Globularity: 0.0488871	Sterimol/B1: 3.37656	Sterimol/B2: 3.46527	Sterimol/B3: 4.21922
Sterimol/B4: 5.98963	Sterimol/L: 19.191

Surface and Volume Properties
Accessible surface: 604.732	Positive charged surface: 308.348	Negative charged surface: 296.384	Volume: 337.375
Hydrophobic surface: 503.219	Hydrophilic surface: 101.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.