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MMsINC code: MMs03911770

Type: Ionized
Formula: C₁₅H₁₇N₂O₄S-

SMILES:

S(=O)(=O)(NCCC(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C15H18N2O4S/c1-17(2)13-7-3-6-12-11(13)5-4-8-14(12)22(20,21)16-10-9-15(18)19/h3-8,16H,9-10H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7136 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -3.16636	SlogP: 0.3241	Reactive groups: 0

Topological Properties
Globularity: 0.232876	Sterimol/B1: 3.01352	Sterimol/B2: 3.07296	Sterimol/B3: 6.11892
Sterimol/B4: 6.4171	Sterimol/L: 14.1559

Surface and Volume Properties
Accessible surface: 531.66	Positive charged surface: 310.835	Negative charged surface: 215.481	Volume: 291.875
Hydrophobic surface: 355.611	Hydrophilic surface: 176.049

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

MMs03911769
SIAL-ZINC00057312