MMsINC Database Search


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MMsINC code: MMs00362959

Type: Neutral
Formula: C₁₁H₁₄NO₄S₂+

SMILES:

s1c2c([n+](CCCS(O)(=O)=O)c1C)cc(O)cc2

InChI:

InChI=1/C11H13NO4S2/c1-8-12(5-2-6-18(14,15)16)10-7-9(13)3-4-11(10)17-8/h3-4,7H,2,5-6H2,1H3,(H-,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5238 kcal/mol

Physical Properties
Molecular Weight: 288.368 g/mol	logS: -1.79227	SlogP: 1.18142	Reactive groups: 0

Topological Properties
Globularity: 0.0789818	Sterimol/B1: 2.19247	Sterimol/B2: 3.13585	Sterimol/B3: 3.44922
Sterimol/B4: 8.3113	Sterimol/L: 13.6502

Surface and Volume Properties
Accessible surface: 474.887	Positive charged surface: 248.483	Negative charged surface: 226.404	Volume: 240.25
Hydrophobic surface: 289.693	Hydrophilic surface: 185.194

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs00362960
ASINEX-ZINC04713457