MMsINC Database Search


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MMsINC code: MMs02553841

Type: Ionized
Formula: C₁₆H₁₆NO₅S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])C)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C16H17NO5S/c1-11-5-3-4-6-15(11)22-13-7-9-14(10-8-13)23(20,21)17-12(2)16(18)19/h3-10,12,17H,1-2H3,(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7826 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.74954	SlogP: 1.20402	Reactive groups: 0

Topological Properties
Globularity: 0.0800819	Sterimol/B1: 2.21827	Sterimol/B2: 3.83092	Sterimol/B3: 4.17461
Sterimol/B4: 7.22345	Sterimol/L: 16.34

Surface and Volume Properties
Accessible surface: 557.239	Positive charged surface: 282.174	Negative charged surface: 275.065	Volume: 299.125
Hydrophobic surface: 383.913	Hydrophilic surface: 173.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02553840
OTAVA-ZINC00074868