MMsINC Database Search


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MMsINC code: MMs02779873

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₅S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(OC)=O)ccc1Cl

InChI:

InChI=1/C17H16Cl2N2O5S/c1-26-17(23)12-5-3-4-6-15(12)20-16(22)10-21(27(2,24)25)11-7-8-13(18)14(19)9-11/h3-9H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.203 kcal/mol

Physical Properties
Molecular Weight: 431.296 g/mol	logS: -5.14518	SlogP: 3.1847	Reactive groups: 0

Topological Properties
Globularity: 0.142162	Sterimol/B1: 2.77368	Sterimol/B2: 4.27401	Sterimol/B3: 5.38436
Sterimol/B4: 8.14397	Sterimol/L: 15.5518

Surface and Volume Properties
Accessible surface: 628.656	Positive charged surface: 299.857	Negative charged surface: 328.799	Volume: 351.625
Hydrophobic surface: 508.905	Hydrophilic surface: 119.751

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.