MMsINC Database Search


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MMsINC code: MMs00485720

Type: Ionized
Formula: C₁₄H₁₃NO₄S

SMILES:

S1CC([NH2+]C1C1=COc2c(cc(cc2)C)C1=O)C(=O)[O-]

InChI:

InChI=1/C14H13NO4S/c1-7-2-3-11-8(4-7)12(16)9(5-19-11)13-15-10(6-20-13)14(17)18/h2-5,10,13,15H,6H2,1H3,(H,17,18)/p-1/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9109 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.98559	SlogP: -0.79118	Reactive groups: 1

Topological Properties
Globularity: 0.0335457	Sterimol/B1: 2.68689	Sterimol/B2: 3.01543	Sterimol/B3: 3.52762
Sterimol/B4: 5.50721	Sterimol/L: 16.3105

Surface and Volume Properties
Accessible surface: 492.865	Positive charged surface: 256.426	Negative charged surface: 236.439	Volume: 254.375
Hydrophobic surface: 319.532	Hydrophilic surface: 173.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 1
Chiral centers: 2

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:

MMs00485719
CHEMBLOCK-ZINC00032535