MMsINC Database Search


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MMsINC code: MMs01211862

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S₂

SMILES:

S1CC(=O)N(CC(=O)N2CCOCC2)C1c1sccc1

InChI:

InChI=1/C13H16N2O3S2/c16-11(14-3-5-18-6-4-14)8-15-12(17)9-20-13(15)10-2-1-7-19-10/h1-2,7,13H,3-6,8-9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6953 kcal/mol

Physical Properties
Molecular Weight: 312.414 g/mol	logS: -2.6112	SlogP: 1.2764	Reactive groups: 0

Topological Properties
Globularity: 0.167376	Sterimol/B1: 2.41065	Sterimol/B2: 3.07002	Sterimol/B3: 4.07462
Sterimol/B4: 8.35766	Sterimol/L: 12.661

Surface and Volume Properties
Accessible surface: 510.76	Positive charged surface: 322.053	Negative charged surface: 188.707	Volume: 275.25
Hydrophobic surface: 400.453	Hydrophilic surface: 110.307

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.