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MMsINC code: MMs03212393

Type: Ionized
Formula: C₁₆H₁₉N₂O₄S-

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)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0683 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -3.24293	SlogP: 0.4944	Reactive groups: 0

Topological Properties
Globularity: 0.0872492	Sterimol/B1: 2.36259	Sterimol/B2: 4.70835	Sterimol/B3: 5.35833
Sterimol/B4: 5.43349	Sterimol/L: 16.4215

Surface and Volume Properties
Accessible surface: 552.193	Positive charged surface: 337.993	Negative charged surface: 208.5	Volume: 307.5
Hydrophobic surface: 362.506	Hydrophilic surface: 189.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03212392
PUBCHEM-ZINC05140673