MMsINC Database Search


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MMsINC code: MMs01211992

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S₂

SMILES:

S1CC(=O)N(CC(=O)N2CCOCC2)C1c1sccc1C

InChI:

InChI=1/C14H18N2O3S2/c1-10-2-7-20-13(10)14-16(12(18)9-21-14)8-11(17)15-3-5-19-6-4-15/h2,7,14H,3-6,8-9H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9464 kcal/mol

Physical Properties
Molecular Weight: 326.441 g/mol	logS: -2.77167	SlogP: 1.58482	Reactive groups: 0

Topological Properties
Globularity: 0.253003	Sterimol/B1: 2.22164	Sterimol/B2: 3.47831	Sterimol/B3: 5.98298
Sterimol/B4: 7.28298	Sterimol/L: 12.2269

Surface and Volume Properties
Accessible surface: 511.733	Positive charged surface: 337.249	Negative charged surface: 174.483	Volume: 291.375
Hydrophobic surface: 406.738	Hydrophilic surface: 104.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.