MMsINC Database Search


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MMsINC code: MMs02584670

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.192 kcal/mol

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

Topological Properties
Globularity: 0.1927	Sterimol/B1: 2.94886	Sterimol/B2: 3.79737	Sterimol/B3: 4.06755
Sterimol/B4: 8.14636	Sterimol/L: 12.8886

Surface and Volume Properties
Accessible surface: 501.729	Positive charged surface: 199.785	Negative charged surface: 301.945	Volume: 300.875
Hydrophobic surface: 406.586	Hydrophilic surface: 95.143

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.