MMsINC Database Search


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MMsINC code: MMs02584669

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂S₂

SMILES:

Clc1ccc(cc1)C1SCCN1S(=O)(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C15H13Cl2NO2S2/c16-12-3-1-11(2-4-12)15-18(9-10-21-15)22(19,20)14-7-5-13(17)6-8-14/h1-8,15H,9-10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2339 kcal/mol

Physical Properties
Molecular Weight: 374.312 g/mol	logS: -5.55637	SlogP: 4.5252	Reactive groups: 0

Topological Properties
Globularity: 0.147846	Sterimol/B1: 3.1799	Sterimol/B2: 3.36985	Sterimol/B3: 5.31905
Sterimol/B4: 6.59724	Sterimol/L: 16.323

Surface and Volume Properties
Accessible surface: 549.058	Positive charged surface: 221.988	Negative charged surface: 327.07	Volume: 305.25
Hydrophobic surface: 467.496	Hydrophilic surface: 81.562

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.