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MMsINC code: MMs02858702

Type: Neutral
Formula: C₁₄H₂₀Cl₂N₂O₄S

SMILES:

ClCCN(CCCl)c1ccc(cc1)CS(=O)(=O)CC(N)C(O)=O

InChI:

InChI=1/C14H20Cl2N2O4S/c15-5-7-18(8-6-16)12-3-1-11(2-4-12)9-23(21,22)10-13(17)14(19)20/h1-4,13H,5-10,17H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6607 kcal/mol

Physical Properties
Molecular Weight: 383.296 g/mol	logS: -2.61478	SlogP: 1.5637	Reactive groups: 1

Topological Properties
Globularity: 0.0467651	Sterimol/B1: 3.31411	Sterimol/B2: 3.42857	Sterimol/B3: 3.84877
Sterimol/B4: 7.32616	Sterimol/L: 17.5277

Surface and Volume Properties
Accessible surface: 614.101	Positive charged surface: 320.43	Negative charged surface: 293.671	Volume: 324.375
Hydrophobic surface: 272.492	Hydrophilic surface: 341.609

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02858703
PUBCHEM-ZINC02029709