MMsINC Database Search


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MMsINC code: MMs02765130

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCC(C)C)c1cc(C)c(OCC(=O)NC2CC2)cc1

InChI:

InChI=1/C16H24N2O4S/c1-11(2)9-17-23(20,21)14-6-7-15(12(3)8-14)22-10-16(19)18-13-4-5-13/h6-8,11,13,17H,4-5,9-10H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8624 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.88941	SlogP: 1.58672	Reactive groups: 0

Topological Properties
Globularity: 0.0644711	Sterimol/B1: 2.32597	Sterimol/B2: 2.4908	Sterimol/B3: 5.90784
Sterimol/B4: 8.19051	Sterimol/L: 17.9314

Surface and Volume Properties
Accessible surface: 633.852	Positive charged surface: 400.379	Negative charged surface: 233.472	Volume: 324
Hydrophobic surface: 419.611	Hydrophilic surface: 214.241

Pharmacophoric Properties
Hydrogen bond donors: 2	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.