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MMsINC code: MMs01881188

Type: Ionized
Formula: C₁₂H₁₃N₂O₄S₂-

SMILES:

S=C(NC1CCS(=O)(=O)C1)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C12H14N2O4S2/c15-11(16)8-2-1-3-9(6-8)13-12(19)14-10-4-5-20(17,18)7-10/h1-3,6,10H,4-5,7H2,(H,15,16)(H2,13,14,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0533 kcal/mol

Physical Properties
Molecular Weight: 313.378 g/mol	logS: -3.33646	SlogP: -0.4764	Reactive groups: 0

Topological Properties
Globularity: 0.0332567	Sterimol/B1: 2.70817	Sterimol/B2: 3.42323	Sterimol/B3: 4.38823
Sterimol/B4: 6.57247	Sterimol/L: 15.1628

Surface and Volume Properties
Accessible surface: 517.623	Positive charged surface: 238.584	Negative charged surface: 279.038	Volume: 262.375
Hydrophobic surface: 264.387	Hydrophilic surface: 253.236

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

search links for this molecule:

Parent related molecule:

MMs01881187
IBS-ZINC04124033