MMsINC Database Search


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MMsINC code: MMs02788564

Type: Neutral
Formula: C₁₅H₁₂ClNO₂S₃

SMILES:

Clc1ccc(S(=O)(=O)N2C(CSC2=S)c2ccccc2)cc1

InChI:

InChI=1/C15H12ClNO2S3/c16-12-6-8-13(9-7-12)22(18,19)17-14(10-21-15(17)20)11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5894 kcal/mol

Physical Properties
Molecular Weight: 369.917 g/mol	logS: -6.6379	SlogP: 4.1992	Reactive groups: 0

Topological Properties
Globularity: 0.216002	Sterimol/B1: 2.54738	Sterimol/B2: 3.42443	Sterimol/B3: 4.78869
Sterimol/B4: 9.33763	Sterimol/L: 12.8735

Surface and Volume Properties
Accessible surface: 489.352	Positive charged surface: 184.33	Negative charged surface: 305.022	Volume: 296.625
Hydrophobic surface: 337.359	Hydrophilic surface: 151.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.