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MMsINC code: MMs01881185

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S₂

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)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2569 kcal/mol

Physical Properties
Molecular Weight: 314.386 g/mol	logS: -3.07601	SlogP: 0.8583	Reactive groups: 0

Topological Properties
Globularity: 0.062026	Sterimol/B1: 2.76435	Sterimol/B2: 3.66655	Sterimol/B3: 3.86734
Sterimol/B4: 6.38792	Sterimol/L: 14.9246

Surface and Volume Properties
Accessible surface: 509.221	Positive charged surface: 272.768	Negative charged surface: 236.454	Volume: 261
Hydrophobic surface: 257.064	Hydrophilic surface: 252.157

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01881186
IBS-ZINC04124032