MMsINC Database Search


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MMsINC code: MMs00490065

Type: Ionized
Formula: C₁₀H₁₀NO₄S-

SMILES:

S1C(NCC1C(=O)[O-])c1cccc(O)c1O

InChI:

InChI=1/C10H11NO4S/c12-6-3-1-2-5(8(6)13)9-11-4-7(16-9)10(14)15/h1-3,7,9,11-13H,4H2,(H,14,15)/p-1/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6163 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -1.67922	SlogP: -0.3532	Reactive groups: 0

Topological Properties
Globularity: 0.164077	Sterimol/B1: 2.44961	Sterimol/B2: 3.72052	Sterimol/B3: 4.29639
Sterimol/B4: 5.49372	Sterimol/L: 11.6214

Surface and Volume Properties
Accessible surface: 400.12	Positive charged surface: 212.404	Negative charged surface: 187.717	Volume: 199.875
Hydrophobic surface: 198.276	Hydrophilic surface: 201.844

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00490064
CHEMBLOCK-ZINC00052998