MMsINC Database Search


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MMsINC code: MMs03302975

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCOC)c1ccc(cc1)C)C

InChI:

InChI=1/C13H20N2O4S/c1-11-4-6-12(7-5-11)15(20(3,17)18)10-13(16)14-8-9-19-2/h4-7H,8-10H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8391 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -2.08757	SlogP: 0.52362	Reactive groups: 0

Topological Properties
Globularity: 0.0634943	Sterimol/B1: 2.29804	Sterimol/B2: 3.27815	Sterimol/B3: 3.61675
Sterimol/B4: 9.37629	Sterimol/L: 15.2605

Surface and Volume Properties
Accessible surface: 551.181	Positive charged surface: 370.363	Negative charged surface: 180.817	Volume: 278.125
Hydrophobic surface: 450.994	Hydrophilic surface: 100.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.