MMsINC Database Search


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MMsINC code: MMs01307263

Type: Neutral
Formula: C₂₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)n1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C25H24N2O4S/c28-25(27-23-7-3-1-5-21(23)22-6-2-4-8-24(22)27)14-11-19-9-12-20(13-10-19)32(29,30)26-15-17-31-18-16-26/h1-10,12-13H,11,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.919 kcal/mol

Physical Properties
Molecular Weight: 448.543 g/mol	logS: -5.71911	SlogP: 4.08837	Reactive groups: 0

Topological Properties
Globularity: 0.0363129	Sterimol/B1: 3.5452	Sterimol/B2: 3.61459	Sterimol/B3: 3.62128
Sterimol/B4: 7.68403	Sterimol/L: 20.9497

Surface and Volume Properties
Accessible surface: 718.775	Positive charged surface: 410.538	Negative charged surface: 297.381	Volume: 417.25
Hydrophobic surface: 624.501	Hydrophilic surface: 94.274

Pharmacophoric Properties
Hydrogen bond donors: 0	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.