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MMsINC code: MMs00085270

Type: Ionized
Formula: C₁₁H₁₄NO₄S₂-

SMILES:

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

InChI:

InChI=1/C11H15NO4S2/c1-8-3-5-9(6-4-8)18(15,16)12-10(7-17-2)11(13)14/h3-6,10,12H,7H2,1-2H3,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7715 kcal/mol

Physical Properties
Molecular Weight: 288.368 g/mol	logS: -2.94495	SlogP: -0.24518	Reactive groups: 0

Topological Properties
Globularity: 0.116251	Sterimol/B1: 3.04584	Sterimol/B2: 3.80803	Sterimol/B3: 4.17895
Sterimol/B4: 6.14553	Sterimol/L: 15.1708

Surface and Volume Properties
Accessible surface: 483.879	Positive charged surface: 231.893	Negative charged surface: 251.986	Volume: 250.125
Hydrophobic surface: 311.378	Hydrophilic surface: 172.501

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:

MMs00085269
ASINEX-ZINC00177167