MMsINC Database Search


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MMsINC code: MMs02580207

Type: Ionized
Formula: C₁₆H₁₆NO₅S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1cc(OC)ccc1

InChI:

InChI=1/C16H17NO5S/c1-22-13-8-5-9-14(11-13)23(20,21)17-15(16(18)19)10-12-6-3-2-4-7-12/h2-9,11,15,17H,10H2,1H3,(H,18,19)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0112 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.3589	SlogP: 0.33467	Reactive groups: 0

Topological Properties
Globularity: 0.161145	Sterimol/B1: 2.57784	Sterimol/B2: 4.53687	Sterimol/B3: 4.80136
Sterimol/B4: 7.59919	Sterimol/L: 13.569

Surface and Volume Properties
Accessible surface: 545.995	Positive charged surface: 299.619	Negative charged surface: 246.376	Volume: 299.375
Hydrophobic surface: 408.119	Hydrophilic surface: 137.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02580206
OTAVA-ZINC02860431