MMsINC Database Search


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MMsINC code: MMs01686979

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H17NO4S/c1-11(2)12-6-8-15(9-7-12)22(20,21)17-14-5-3-4-13(10-14)16(18)19/h3-11,17H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8891 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -4.78093	SlogP: 1.9743	Reactive groups: 0

Topological Properties
Globularity: 0.203532	Sterimol/B1: 3.16877	Sterimol/B2: 5.19435	Sterimol/B3: 5.79621
Sterimol/B4: 6.054	Sterimol/L: 12.6412

Surface and Volume Properties
Accessible surface: 518.04	Positive charged surface: 263.31	Negative charged surface: 254.73	Volume: 288.875
Hydrophobic surface: 315.378	Hydrophilic surface: 202.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01686978
ENAMINE-ZINC06623323