MMsINC Database Search


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MMsINC code: MMs01508429

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCCC(C)C)c(cc1)C

InChI:

InChI=1/C17H26N2O4S/c1-13(2)6-7-18-17(20)16-12-15(5-4-14(16)3)24(21,22)19-8-10-23-11-9-19/h4-5,12-13H,6-11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7262 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.76939	SlogP: 1.79182	Reactive groups: 0

Topological Properties
Globularity: 0.0480403	Sterimol/B1: 2.18559	Sterimol/B2: 2.19359	Sterimol/B3: 4.71623
Sterimol/B4: 10.0064	Sterimol/L: 16.8652

Surface and Volume Properties
Accessible surface: 623.778	Positive charged surface: 436.53	Negative charged surface: 187.248	Volume: 337.25
Hydrophobic surface: 483.653	Hydrophilic surface: 140.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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.