MMsINC Database Search


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MMsINC code: MMs00524491

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc2CCCN(c2cc1)C(OC)=O

InChI:

InChI=1/C17H24N2O4S/c1-23-17(20)19-11-5-6-13-12-15(9-10-16(13)19)24(21,22)18-14-7-3-2-4-8-14/h9-10,12,14,18H,2-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1201 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -3.25256	SlogP: 2.81657	Reactive groups: 0

Topological Properties
Globularity: 0.137768	Sterimol/B1: 2.95279	Sterimol/B2: 4.33774	Sterimol/B3: 5.88692
Sterimol/B4: 6.31316	Sterimol/L: 16.2088

Surface and Volume Properties
Accessible surface: 583.481	Positive charged surface: 421.397	Negative charged surface: 162.084	Volume: 322.5
Hydrophobic surface: 480.478	Hydrophilic surface: 103.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.