MMsINC Database Search


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MMsINC code: MMs01725358

Type: Ionized
Formula: C₈H₁₀NO₅S-

SMILES:

S1(=O)(=O)C2N(C(C(=O)[O-])C1(C)C)C(=O)C2

InChI:

InChI=1/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/p-1/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0986 kcal/mol

Physical Properties
Molecular Weight: 232.236 g/mol	logS: -0.73933	SlogP: -2.1297	Reactive groups: 0

Topological Properties
Globularity: 0.395078	Sterimol/B1: 2.68212	Sterimol/B2: 2.82541	Sterimol/B3: 5.49743
Sterimol/B4: 6.14845	Sterimol/L: 9.8049

Surface and Volume Properties
Accessible surface: 365.443	Positive charged surface: 139.243	Negative charged surface: 176.444	Volume: 183.625
Hydrophobic surface: 155.574	Hydrophilic surface: 209.869

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

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:

MMs01725357
FDA-ZINC00897244