MMsINC Database Search


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MMsINC code: MMs02769962

Type: Neutral
Formula: C₉H₁₂N₂O₆S₂

SMILES:

S(=O)(=O)(Nc1cc(cc(NS(=O)(=O)C)c1)C(O)=O)C

InChI:

InChI=1/C9H12N2O6S2/c1-18(14,15)10-7-3-6(9(12)13)4-8(5-7)11-19(2,16)17/h3-5,10-11H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9773 kcal/mol

Physical Properties
Molecular Weight: 308.335 g/mol	logS: -1.03024	SlogP: 0.1278	Reactive groups: 0

Topological Properties
Globularity: 0.131059	Sterimol/B1: 2.09225	Sterimol/B2: 2.8947	Sterimol/B3: 4.29132
Sterimol/B4: 6.84656	Sterimol/L: 12.7087

Surface and Volume Properties
Accessible surface: 477.651	Positive charged surface: 242.793	Negative charged surface: 234.858	Volume: 233.25
Hydrophobic surface: 201.605	Hydrophilic surface: 276.046

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02769963
PUBCHEM-ZINC01099795