MMsINC Database Search


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MMsINC code: MMs02267450

Type: Ionized
Formula: C₁₅H₁₅N₂O₄S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])c1ccc(NCc2ccccc2)cc1

InChI:

InChI=1/C15H16N2O4S/c18-15(19)11-17-22(20,21)14-8-6-13(7-9-14)16-10-12-4-2-1-3-5-12/h1-9,16-17H,10-11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4168 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -3.04351	SlogP: 0.5933	Reactive groups: 0

Topological Properties
Globularity: 0.0497754	Sterimol/B1: 2.78475	Sterimol/B2: 4.07046	Sterimol/B3: 4.2022
Sterimol/B4: 4.51	Sterimol/L: 18.365

Surface and Volume Properties
Accessible surface: 564.368	Positive charged surface: 286.462	Negative charged surface: 277.906	Volume: 285.75
Hydrophobic surface: 377.181	Hydrophilic surface: 187.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02267449
NCID-ZINC01618805