MMsINC Database Search


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MMsINC code: MMs01074614

Type: Ionized
Formula: C₁₁H₁₁NO₃S

SMILES:

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

InChI:

InChI=1/C11H11NO3S/c1-7-12(5-4-11(14)15)9-6-8(13)2-3-10(9)16-7/h2-3,6H,4-5H2,1H3,(H-,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.712794 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -1.70816	SlogP: 0.60922	Reactive groups: 0

Topological Properties
Globularity: 0.069708	Sterimol/B1: 2.60574	Sterimol/B2: 2.7175	Sterimol/B3: 3.16043
Sterimol/B4: 7.2858	Sterimol/L: 11.219

Surface and Volume Properties
Accessible surface: 417.381	Positive charged surface: 215.12	Negative charged surface: 202.261	Volume: 209
Hydrophobic surface: 265.109	Hydrophilic surface: 152.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs01074613
CHEMSTAR-ZINC00302373