MMsINC Database Search


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MMsINC code: MMs00419425

Type: Neutral
Formula: C₁₁H₁₆N₂O₃S₂

SMILES:

S(=O)(=O)(NCCSC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C11H16N2O3S2/c1-9(14)13-10-3-5-11(6-4-10)18(15,16)12-7-8-17-2/h3-6,12H,7-8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0474 kcal/mol

Physical Properties
Molecular Weight: 288.392 g/mol	logS: -2.42419	SlogP: 1.2863	Reactive groups: 0

Topological Properties
Globularity: 0.0616145	Sterimol/B1: 2.76513	Sterimol/B2: 3.10094	Sterimol/B3: 4.08538
Sterimol/B4: 6.59612	Sterimol/L: 16.7143

Surface and Volume Properties
Accessible surface: 525.125	Positive charged surface: 292.854	Negative charged surface: 232.271	Volume: 254.125
Hydrophobic surface: 350.176	Hydrophilic surface: 174.949

Pharmacophoric Properties
Hydrogen bond donors: 2	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.