MMsINC Database Search


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MMsINC code: MMs01991517

Type: Ionized
Formula: C₁₄H₁₃N₂O₄S-

SMILES:

S(=O)(=O)(N(C)c1cc(ncc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C14H14N2O4S/c1-10-3-5-12(6-4-10)21(19,20)16(2)11-7-8-15-13(9-11)14(17)18/h3-9H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0473 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -2.72085	SlogP: 0.57862	Reactive groups: 0

Topological Properties
Globularity: 0.13724	Sterimol/B1: 2.86627	Sterimol/B2: 3.47738	Sterimol/B3: 4.41973
Sterimol/B4: 6.53995	Sterimol/L: 14.4499

Surface and Volume Properties
Accessible surface: 500.555	Positive charged surface: 277.346	Negative charged surface: 223.209	Volume: 268.125
Hydrophobic surface: 333.842	Hydrophilic surface: 166.713

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:

MMs01991516
IFLAB-ZINC02458732