MMsINC Database Search


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MMsINC code: MMs00103543

Type: Ionized
Formula: C₁₅H₁₅N₂O₄S-

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)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3915 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -3.0294	SlogP: -0.09173	Reactive groups: 0

Topological Properties
Globularity: 0.214548	Sterimol/B1: 2.38389	Sterimol/B2: 3.47894	Sterimol/B3: 4.16915
Sterimol/B4: 8.18715	Sterimol/L: 13.1639

Surface and Volume Properties
Accessible surface: 489.305	Positive charged surface: 262.5	Negative charged surface: 226.805	Volume: 284.125
Hydrophobic surface: 278.62	Hydrophilic surface: 210.685

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00103542
ASINEX-ZINC00267496