MMsINC Database Search


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MMsINC code: MMs02804435

Type: Neutral
Formula: C₁₀H₁₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc2cc([nH]c2cc1)C(O)=O)C

InChI:

InChI=1/C10H10N2O4S/c1-17(15,16)12-7-2-3-8-6(4-7)5-9(11-8)10(13)14/h2-5,11-12H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1361 kcal/mol

Physical Properties
Molecular Weight: 254.266 g/mol	logS: -1.63508	SlogP: 1.2376	Reactive groups: 0

Topological Properties
Globularity: 0.074902	Sterimol/B1: 2.13438	Sterimol/B2: 3.23719	Sterimol/B3: 4.57307
Sterimol/B4: 4.79954	Sterimol/L: 14.5397

Surface and Volume Properties
Accessible surface: 433.238	Positive charged surface: 221.274	Negative charged surface: 207.31	Volume: 208
Hydrophobic surface: 213.611	Hydrophilic surface: 219.627

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02804436
PUBCHEM-ZINC01420700