MMsINC Database Search


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MMsINC code: MMs00185768

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

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

InChI:

InChI=1/C18H19ClN2O5S/c1-25-15-5-3-14(4-6-15)20-18(22)13-2-7-16(19)17(12-13)27(23,24)21-8-10-26-11-9-21/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)=103.812 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.34458	SlogP: 2.6218	Reactive groups: 0

Topological Properties
Globularity: 0.0399544	Sterimol/B1: 2.58212	Sterimol/B2: 3.87967	Sterimol/B3: 3.9699
Sterimol/B4: 7.05383	Sterimol/L: 19.8535

Surface and Volume Properties
Accessible surface: 623.827	Positive charged surface: 390.71	Negative charged surface: 233.117	Volume: 348.5
Hydrophobic surface: 513.402	Hydrophilic surface: 110.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.