MMsINC Database Search


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MMsINC code: MMs00915190

Type: Ionized
Formula: C₁₆H₁₃N₂O₂S-

SMILES:

s1c2cc(ccc2nc1-c1ccc(N(C)C)cc1)C(=O)[O-]

InChI:

InChI=1/C16H14N2O2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16(19)20)9-14(13)21-15/h3-9H,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9762 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.91291	SlogP: 2.3928	Reactive groups: 0

Topological Properties
Globularity: 0.0045059	Sterimol/B1: 2.38467	Sterimol/B2: 2.41243	Sterimol/B3: 2.86583
Sterimol/B4: 5.08115	Sterimol/L: 18.021

Surface and Volume Properties
Accessible surface: 517.634	Positive charged surface: 298.444	Negative charged surface: 219.189	Volume: 275.5
Hydrophobic surface: 404.044	Hydrophilic surface: 113.59

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00915189
CHEMDIV-ZINC03656651