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MMsINC code: MMs03122938

Type: Ionized
Formula: C₁₅H₁₅N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)\C=C/c1occc1

InChI:

InChI=1/C15H16N2O4S/c16-22(19,20)14-6-3-12(4-7-14)9-10-17-15(18)8-5-13-2-1-11-21-13/h1-8,11H,9-10H2,(H3,16,17,18,19,20)/p-1/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4402 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -3.86877	SlogP: 1.62327	Reactive groups: 0

Topological Properties
Globularity: 0.0237082	Sterimol/B1: 2.43337	Sterimol/B2: 3.04861	Sterimol/B3: 3.07005
Sterimol/B4: 7.31067	Sterimol/L: 17.2942

Surface and Volume Properties
Accessible surface: 554.407	Positive charged surface: 263.068	Negative charged surface: 291.34	Volume: 283.75
Hydrophobic surface: 408.22	Hydrophilic surface: 146.187

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

MMs03122937
PUBCHEM-ZINC04465439