MMsINC Database Search


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MMsINC code: MMs01172249

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂S₂

SMILES:

Clc1cc(Cl)ccc1C1SCCN1S(=O)(=O)c1ccccc1

InChI:

InChI=1/C15H13Cl2NO2S2/c16-11-6-7-13(14(17)10-11)15-18(8-9-21-15)22(19,20)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0264 kcal/mol

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

Topological Properties
Globularity: 0.169	Sterimol/B1: 3.10765	Sterimol/B2: 4.39479	Sterimol/B3: 4.65554
Sterimol/B4: 6.73219	Sterimol/L: 15.3418

Surface and Volume Properties
Accessible surface: 541.352	Positive charged surface: 224.937	Negative charged surface: 316.415	Volume: 305
Hydrophobic surface: 464.812	Hydrophilic surface: 76.54

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.