MMsINC Database Search


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MMsINC code: MMs03156890

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(OCC(=O)NCCC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-2-12-18-17(20)13-23-15-8-10-16(11-9-15)24(21,22)19-14-6-4-3-5-7-14/h8-11,14,19H,2-7,12-13H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9782 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.44593	SlogP: 2.2026	Reactive groups: 0

Topological Properties
Globularity: 0.0459975	Sterimol/B1: 3.72566	Sterimol/B2: 3.95598	Sterimol/B3: 4.04768
Sterimol/B4: 6.90899	Sterimol/L: 18.6128

Surface and Volume Properties
Accessible surface: 637.085	Positive charged surface: 433.494	Negative charged surface: 203.592	Volume: 336.125
Hydrophobic surface: 477.357	Hydrophilic surface: 159.728

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.