MMsINC Database Search


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MMsINC code: MMs01991516

Type: Neutral
Formula: C₁₄H₁₄N₂O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.504 kcal/mol

Physical Properties
Molecular Weight: 306.342 g/mol	logS: -2.4604	SlogP: 1.91332	Reactive groups: 0

Topological Properties
Globularity: 0.0835233	Sterimol/B1: 2.3643	Sterimol/B2: 3.53864	Sterimol/B3: 5.49003
Sterimol/B4: 5.73279	Sterimol/L: 15.8585

Surface and Volume Properties
Accessible surface: 510.405	Positive charged surface: 294.849	Negative charged surface: 215.556	Volume: 266.375
Hydrophobic surface: 333.766	Hydrophilic surface: 176.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01991517
IFLAB-ZINC02458732