MMsINC Database Search


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MMsINC code: MMs03906252

Type: Ionized
Formula: C₈H₁₁N₂O₄S₃-

SMILES:

s1c2S(=O)(=O)C(CC(N)c2cc1S(=O)([O-])=[NH])C

InChI:

InChI=1/C8H11N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H-,10,13,14)/q-1/t4-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0885 kcal/mol

Physical Properties
Molecular Weight: 295.384 g/mol	logS: -2.39558	SlogP: 0.3809	Reactive groups: 0

Topological Properties
Globularity: 0.0712358	Sterimol/B1: 3.18063	Sterimol/B2: 3.26929	Sterimol/B3: 3.55783
Sterimol/B4: 5.67885	Sterimol/L: 13.0107

Surface and Volume Properties
Accessible surface: 434.988	Positive charged surface: 185.366	Negative charged surface: 249.622	Volume: 221.125
Hydrophobic surface: 190.171	Hydrophilic surface: 244.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs03906251
PUBCHEM-ZINC06932823