MMsINC Database Search


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MMsINC code: MMs01033837

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

s1c(CNCc2sccc2)c(cc1C(O)=O)C

InChI:

InChI=1/C12H13NO2S2/c1-8-5-10(12(14)15)17-11(8)7-13-6-9-3-2-4-16-9/h2-5,13H,6-7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7158 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -2.78941	SlogP: 3.63882	Reactive groups: 0

Topological Properties
Globularity: 0.098083	Sterimol/B1: 2.13454	Sterimol/B2: 3.21044	Sterimol/B3: 4.36212
Sterimol/B4: 6.95056	Sterimol/L: 14.7598

Surface and Volume Properties
Accessible surface: 491.282	Positive charged surface: 242.835	Negative charged surface: 248.447	Volume: 239.875
Hydrophobic surface: 368.828	Hydrophilic surface: 122.454

Pharmacophoric Properties
Hydrogen bond donors: 3	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.