MMsINC Database Search


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MMsINC code: MMs01695283

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)NC1CCCCCC1

InChI:

InChI=1/C19H28N2O4S/c1-15-8-9-16(19(22)20-17-6-4-2-3-5-7-17)14-18(15)26(23,24)21-10-12-25-13-11-21/h8-9,14,17H,2-7,10-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.583 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -3.88288	SlogP: 2.46852	Reactive groups: 0

Topological Properties
Globularity: 0.0374999	Sterimol/B1: 2.5519	Sterimol/B2: 3.15489	Sterimol/B3: 4.15286
Sterimol/B4: 7.42602	Sterimol/L: 18.7199

Surface and Volume Properties
Accessible surface: 623.865	Positive charged surface: 431.343	Negative charged surface: 192.522	Volume: 356
Hydrophobic surface: 525.06	Hydrophilic surface: 98.805

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.