MMsINC Database Search


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MMsINC code: MMs00713527

Type: Ionized
Formula: C₁₃H₁₀NO₄S₂-

SMILES:

S1\C(=C(/C)\c2ccc(O)cc2)\C(=O)N(CC(=O)[O-])C1=S

InChI:

InChI=1/C13H11NO4S2/c1-7(8-2-4-9(15)5-3-8)11-12(18)14(6-10(16)17)13(19)20-11/h2-5,15H,6H2,1H3,(H,16,17)/p-1/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3624 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -4.14924	SlogP: 0.7334	Reactive groups: 0

Topological Properties
Globularity: 0.0967445	Sterimol/B1: 1.969	Sterimol/B2: 3.24677	Sterimol/B3: 4.22079
Sterimol/B4: 8.00982	Sterimol/L: 15.5483

Surface and Volume Properties
Accessible surface: 498.301	Positive charged surface: 229.961	Negative charged surface: 268.34	Volume: 259
Hydrophobic surface: 242.018	Hydrophilic surface: 256.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00713526
CHEMBRIDGE-ZINC02700349