MMsINC Database Search


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MMsINC code: MMs01459793

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(OCC(=O)Nc1ncc(Cl)cc1)=O

InChI:

InChI=1/C18H17Cl2N3O5S/c19-13-4-6-16(21-10-13)22-17(24)11-28-18(25)12-3-5-14(20)15(9-12)29(26,27)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,11H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9035 kcal/mol

Physical Properties
Molecular Weight: 458.322 g/mol	logS: -4.75068	SlogP: 2.9684	Reactive groups: 0

Topological Properties
Globularity: 0.0454681	Sterimol/B1: 3.33421	Sterimol/B2: 3.44689	Sterimol/B3: 5.18148
Sterimol/B4: 5.40512	Sterimol/L: 21.516

Surface and Volume Properties
Accessible surface: 683.659	Positive charged surface: 372.27	Negative charged surface: 311.389	Volume: 369.875
Hydrophobic surface: 528.043	Hydrophilic surface: 155.616

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.