MMsINC Database Search


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MMsINC code: MMs00867153

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(cc2)C)cc1

InChI:

InChI=1/C18H19ClN2O4S/c1-13-2-3-14(18(22)20-16-6-4-15(19)5-7-16)12-17(13)26(23,24)21-8-10-25-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.188 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.45467	SlogP: 2.92162	Reactive groups: 0

Topological Properties
Globularity: 0.0309847	Sterimol/B1: 2.56846	Sterimol/B2: 3.1655	Sterimol/B3: 4.03066
Sterimol/B4: 7.24674	Sterimol/L: 19.3486

Surface and Volume Properties
Accessible surface: 608.221	Positive charged surface: 332.722	Negative charged surface: 275.499	Volume: 339.625
Hydrophobic surface: 505.17	Hydrophilic surface: 103.051

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.