MMsINC Database Search


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MMsINC code: MMs00258761

Type: Ionized
Formula: C₁₅H₁₄NO₅S₂-

SMILES:

S1\C(=C/c2cc(OCC)c(O)cc2)\C(=O)N(C(C(=O)[O-])C)C1=S

InChI:

InChI=1/C15H15NO5S2/c1-3-21-11-6-9(4-5-10(11)17)7-12-13(18)16(15(22)23-12)8(2)14(19)20/h4-8,17H,3H2,1-2H3,(H,19,20)/p-1/b12-7-/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5476 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -4.83709	SlogP: 1.1305	Reactive groups: 0

Topological Properties
Globularity: 0.0412054	Sterimol/B1: 2.57408	Sterimol/B2: 3.72898	Sterimol/B3: 4.59356
Sterimol/B4: 7.4686	Sterimol/L: 17.1919

Surface and Volume Properties
Accessible surface: 574.587	Positive charged surface: 286.655	Negative charged surface: 287.932	Volume: 300.5
Hydrophobic surface: 290.638	Hydrophilic surface: 283.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00258760
ASINEX-ZINC01826292