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MMsINC code: MMs02226123

Type: Ionized
Formula: C₁₃H₁₀NO₄S₂-

SMILES:

S1\C(=C/OCC)\C(=O)N(c2ccc(cc2)C(=O)[O-])C1=S

InChI:

InChI=1/C13H11NO4S2/c1-2-18-7-10-11(15)14(13(19)20-10)9-5-3-8(4-6-9)12(16)17/h3-7H,2H2,1H3,(H,16,17)/p-1/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2149 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -4.63858	SlogP: 1.2927	Reactive groups: 0

Topological Properties
Globularity: 0.0224757	Sterimol/B1: 2.71948	Sterimol/B2: 3.78004	Sterimol/B3: 3.8081
Sterimol/B4: 5.59611	Sterimol/L: 17.4728

Surface and Volume Properties
Accessible surface: 524.842	Positive charged surface: 229.988	Negative charged surface: 294.854	Volume: 261.5
Hydrophobic surface: 263.168	Hydrophilic surface: 261.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02226122
NCID-ZINC01564465