MMsINC Database Search


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MMsINC code: MMs00430193

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(OCC(=O)N2CCCC2)cc1

InChI:

InChI=1/C17H24N2O4S/c20-17(18-10-4-5-11-18)14-23-15-6-8-16(9-7-15)24(21,22)19-12-2-1-3-13-19/h6-9H,1-5,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2653 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.72193	SlogP: 1.8624	Reactive groups: 0

Topological Properties
Globularity: 0.0404762	Sterimol/B1: 2.40646	Sterimol/B2: 3.52688	Sterimol/B3: 4.40693
Sterimol/B4: 6.92828	Sterimol/L: 18.7746

Surface and Volume Properties
Accessible surface: 608.028	Positive charged surface: 423.799	Negative charged surface: 184.229	Volume: 327.875
Hydrophobic surface: 509.901	Hydrophilic surface: 98.127

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.