MMsINC Database Search


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MMsINC code: MMs02870568

Type: Neutral
Formula: C₁₇H₁₉Cl₂NO₄S₂

SMILES:

Clc1cc(Cl)ccc1CSCCNS(=O)(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H19Cl2NO4S2/c1-23-16-6-5-14(10-17(16)24-2)26(21,22)20-7-8-25-11-12-3-4-13(18)9-15(12)19/h3-6,9-10,20H,7-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.638 kcal/mol

Physical Properties
Molecular Weight: 436.38 g/mol	logS: -5.55198	SlogP: 4.4887	Reactive groups: 0

Topological Properties
Globularity: 0.10562	Sterimol/B1: 3.05595	Sterimol/B2: 3.13217	Sterimol/B3: 6.60609
Sterimol/B4: 7.5109	Sterimol/L: 19.0565

Surface and Volume Properties
Accessible surface: 695.685	Positive charged surface: 380.852	Negative charged surface: 314.833	Volume: 366
Hydrophobic surface: 563.338	Hydrophilic surface: 132.347

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.