MMsINC Database Search


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MMsINC code: MMs01704854

Type: Ionized
Formula: C₁₅H₁₄NO₅S-

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C15H15NO5S/c1-10(11-5-3-2-4-6-11)16-22(20,21)12-7-8-14(17)13(9-12)15(18)19/h2-10,16-17H,1H3,(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.69238 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.18587	SlogP: 0.8907	Reactive groups: 0

Topological Properties
Globularity: 0.118896	Sterimol/B1: 2.36973	Sterimol/B2: 3.14195	Sterimol/B3: 5.7678
Sterimol/B4: 6.45529	Sterimol/L: 15.283

Surface and Volume Properties
Accessible surface: 512.145	Positive charged surface: 238.844	Negative charged surface: 273.301	Volume: 278.625
Hydrophobic surface: 309.799	Hydrophilic surface: 202.346

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01704853
ENAMINE-ZINC06848309