MMsINC Database Search


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MMsINC code: MMs02881818

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOCC)c1ccccc1C)C

InChI:

InChI=1/C15H24N2O4S/c1-4-21-11-7-10-16-15(18)12-17(22(3,19)20)14-9-6-5-8-13(14)2/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.353 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -2.3031	SlogP: 1.30382	Reactive groups: 0

Topological Properties
Globularity: 0.0827983	Sterimol/B1: 3.63137	Sterimol/B2: 4.53497	Sterimol/B3: 4.54432
Sterimol/B4: 5.45652	Sterimol/L: 18.0392

Surface and Volume Properties
Accessible surface: 603.861	Positive charged surface: 407.938	Negative charged surface: 195.923	Volume: 316.25
Hydrophobic surface: 487.991	Hydrophilic surface: 115.87

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.