MMsINC Database Search


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MMsINC code: MMs03420470

Type: Ionized
Formula: C₁₂H₁₃N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])NC(=O)CCC

InChI:

InChI=1/C12H14N2O3S/c1-2-4-10(15)14-12(18)13-9-6-3-5-8(7-9)11(16)17/h3,5-7H,2,4H2,1H3,(H,16,17)(H2,13,14,15,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9984 kcal/mol

Physical Properties
Molecular Weight: 265.313 g/mol	logS: -4.00466	SlogP: 0.6632	Reactive groups: 0

Topological Properties
Globularity: 0.037247	Sterimol/B1: 2.52557	Sterimol/B2: 4.07534	Sterimol/B3: 5.01956
Sterimol/B4: 5.18957	Sterimol/L: 16.4912

Surface and Volume Properties
Accessible surface: 499.72	Positive charged surface: 258.361	Negative charged surface: 241.359	Volume: 242.75
Hydrophobic surface: 266.983	Hydrophilic surface: 232.737

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:

MMs03420469
PUBCHEM-ZINC05857455