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MMsINC code: MMs02137113

Type: Neutral
Formula: C₁₃H₁₅NO₂S₂

SMILES:

s1c2c(cc1CN1CCS(=O)(=O)CC1)cccc2

InChI:

InChI=1/C13H15NO2S2/c15-18(16)7-5-14(6-8-18)10-12-9-11-3-1-2-4-13(11)17-12/h1-4,9H,5-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1686 kcal/mol

Physical Properties
Molecular Weight: 281.4 g/mol	logS: -3.16969	SlogP: 2.3981	Reactive groups: 0

Topological Properties
Globularity: 0.102248	Sterimol/B1: 2.93906	Sterimol/B2: 3.4411	Sterimol/B3: 4.47083
Sterimol/B4: 4.75596	Sterimol/L: 14.1294

Surface and Volume Properties
Accessible surface: 483.764	Positive charged surface: 266.036	Negative charged surface: 212.193	Volume: 250.625
Hydrophobic surface: 402.84	Hydrophilic surface: 80.924

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02137114
MAYBRIDGE-ZINC00130175