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MMsINC code: MMs03212390

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S(=O)(=O)(C(N)CCC(O)=O)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C16H20N2O4S/c1-18(2)13-7-3-6-12-11(13)5-4-8-14(12)23(21,22)15(17)9-10-16(19)20/h3-8,15H,9-10,17H2,1-2H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.925 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -2.98248	SlogP: 1.8291	Reactive groups: 0

Topological Properties
Globularity: 0.0852005	Sterimol/B1: 2.65086	Sterimol/B2: 3.54723	Sterimol/B3: 4.99988
Sterimol/B4: 6.37738	Sterimol/L: 16.0865

Surface and Volume Properties
Accessible surface: 557.428	Positive charged surface: 361.736	Negative charged surface: 188.109	Volume: 302.75
Hydrophobic surface: 363.104	Hydrophilic surface: 194.324

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03212391
PUBCHEM-ZINC05140671