MMsINC Database Search


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MMsINC code: MMs01214867

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S₂

SMILES:

S1CC(=O)N(CC(=O)NC(C)C)C1c1sccc1

InChI:

InChI=1/C12H16N2O2S2/c1-8(2)13-10(15)6-14-11(16)7-18-12(14)9-4-3-5-17-9/h3-5,8,12H,6-7H2,1-2H3,(H,13,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7746 kcal/mol

Physical Properties
Molecular Weight: 284.404 g/mol	logS: -3.08013	SlogP: 1.9422	Reactive groups: 0

Topological Properties
Globularity: 0.140483	Sterimol/B1: 3.03565	Sterimol/B2: 4.14025	Sterimol/B3: 5.21168
Sterimol/B4: 5.46271	Sterimol/L: 12.762

Surface and Volume Properties
Accessible surface: 503.982	Positive charged surface: 288.331	Negative charged surface: 215.651	Volume: 258.875
Hydrophobic surface: 352.238	Hydrophilic surface: 151.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.