MMsINC Database Search


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MMsINC code: MMs02067900

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)N(CCCC)CCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C17H24N2O4S/c1-3-5-11-18(12-6-4-2)16(20)13-19-17(21)14-9-7-8-10-15(14)24(19,22)23/h7-10H,3-6,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5274 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -3.98145	SlogP: 2.2599	Reactive groups: 0

Topological Properties
Globularity: 0.0722288	Sterimol/B1: 2.20951	Sterimol/B2: 3.47837	Sterimol/B3: 4.05431
Sterimol/B4: 11.2744	Sterimol/L: 15.1869

Surface and Volume Properties
Accessible surface: 621.616	Positive charged surface: 382.91	Negative charged surface: 238.706	Volume: 333.375
Hydrophobic surface: 458.816	Hydrophilic surface: 162.8

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.