MMsINC Database Search


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MMsINC code: MMs00362960

Type: Ionized
Formula: C₁₁H₁₃NO₄S₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9065 kcal/mol

Physical Properties
Molecular Weight: 287.36 g/mol	logS: -1.86379	SlogP: 1.40452	Reactive groups: 0

Topological Properties
Globularity: 0.0824248	Sterimol/B1: 2.47166	Sterimol/B2: 2.88865	Sterimol/B3: 3.68499
Sterimol/B4: 7.80274	Sterimol/L: 13.7551

Surface and Volume Properties
Accessible surface: 465.076	Positive charged surface: 218.273	Negative charged surface: 246.803	Volume: 236.375
Hydrophobic surface: 289.261	Hydrophilic surface: 175.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs00362959
ASINEX-ZINC04713457