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MMsINC code: MMs00847240

Type: Ionized
Formula: C₁₃H₁₃N₂O₃S-

SMILES:

S1c2c(NC(=O)C1N1CCCC1)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C13H14N2O3S/c16-11-12(15-5-1-2-6-15)19-10-4-3-8(13(17)18)7-9(10)14-11/h3-4,7,12H,1-2,5-6H2,(H,14,16)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5949 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -3.31806	SlogP: 0.5162	Reactive groups: 0

Topological Properties
Globularity: 0.173031	Sterimol/B1: 2.42592	Sterimol/B2: 4.18758	Sterimol/B3: 4.3154
Sterimol/B4: 6.16049	Sterimol/L: 13.2327

Surface and Volume Properties
Accessible surface: 467.302	Positive charged surface: 263.335	Negative charged surface: 203.967	Volume: 245.125
Hydrophobic surface: 284.636	Hydrophilic surface: 182.666

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

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:

MMs00847239
CHEMDIV-ZINC00259955