MMsINC Database Search


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MMsINC code: MMs01227452

Type: Neutral
Formula: C₁₃H₁₁NO₂S₂

SMILES:

S(=O)(=O)(NC(=S)c1ccccc1)c1ccccc1

InChI:

InChI=1/C13H11NO2S2/c15-18(16,12-9-5-2-6-10-12)14-13(17)11-7-3-1-4-8-11/h1-10H,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1793 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -4.63135	SlogP: 2.3406	Reactive groups: 0

Topological Properties
Globularity: 0.1415	Sterimol/B1: 2.95201	Sterimol/B2: 3.48949	Sterimol/B3: 4.46079
Sterimol/B4: 5.39377	Sterimol/L: 13.4437

Surface and Volume Properties
Accessible surface: 465.849	Positive charged surface: 204.521	Negative charged surface: 261.328	Volume: 241.5
Hydrophobic surface: 351.259	Hydrophilic surface: 114.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.