MMsINC Database Search


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MMsINC code: MMs00103540

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccc(N)cc1

InChI:

InChI=1/C15H16N2O4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10,16H2,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1549 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -2.76895	SlogP: 1.24297	Reactive groups: 0

Topological Properties
Globularity: 0.116829	Sterimol/B1: 2.82387	Sterimol/B2: 3.97704	Sterimol/B3: 4.63346
Sterimol/B4: 5.41931	Sterimol/L: 15.3464

Surface and Volume Properties
Accessible surface: 518.421	Positive charged surface: 291.088	Negative charged surface: 227.333	Volume: 283.25
Hydrophobic surface: 327.429	Hydrophilic surface: 190.992

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00103541
ASINEX-ZINC00267493