MMsINC Database Search


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MMsINC code: MMs01214366

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S₂

SMILES:

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

InChI:

InChI=1/C13H18N2O3S2/c1-9-3-6-19-12(9)13-15(11(17)8-20-13)7-10(16)14-4-5-18-2/h3,6,13H,4-5,7-8H2,1-2H3,(H,14,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3151 kcal/mol

Physical Properties
Molecular Weight: 314.43 g/mol	logS: -2.72882	SlogP: 1.48862	Reactive groups: 0

Topological Properties
Globularity: 0.125331	Sterimol/B1: 2.27854	Sterimol/B2: 3.61643	Sterimol/B3: 5.61756
Sterimol/B4: 7.13739	Sterimol/L: 14.2776

Surface and Volume Properties
Accessible surface: 547.722	Positive charged surface: 359.507	Negative charged surface: 188.215	Volume: 284.375
Hydrophobic surface: 428.559	Hydrophilic surface: 119.163

Pharmacophoric Properties
Hydrogen bond donors: 1	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.