MMsINC Database Search


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MMsINC code: MMs01629154

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₄S

SMILES:

Clc1c(cccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1

InChI:

InChI=1/C17H16Cl2N2O4S/c18-15-6-2-5-14(16(15)19)17(22)20-12-3-1-4-13(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)=93.4747 kcal/mol

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

Topological Properties
Globularity: 0.0670095	Sterimol/B1: 2.52003	Sterimol/B2: 3.90519	Sterimol/B3: 4.70913
Sterimol/B4: 7.96325	Sterimol/L: 17.8089

Surface and Volume Properties
Accessible surface: 611.182	Positive charged surface: 319.111	Negative charged surface: 292.071	Volume: 340.125
Hydrophobic surface: 517.568	Hydrophilic surface: 93.614

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.