MMsINC Database Search


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MMsINC code: MMs00192987

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C17H24N2O4S/c20-17(18-13-15-5-4-12-23-15)14-6-8-16(9-7-14)24(21,22)19-10-2-1-3-11-19/h6-9,15H,1-5,10-13H2,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8367 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.89374	SlogP: 1.77	Reactive groups: 0

Topological Properties
Globularity: 0.0433089	Sterimol/B1: 2.49232	Sterimol/B2: 3.91639	Sterimol/B3: 4.00355
Sterimol/B4: 6.61372	Sterimol/L: 19.0785

Surface and Volume Properties
Accessible surface: 607.043	Positive charged surface: 419.323	Negative charged surface: 187.72	Volume: 327.875
Hydrophobic surface: 504.284	Hydrophilic surface: 102.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.