MMsINC Database Search


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MMsINC code: MMs00289821

Type: Ionized
Formula: C₈H₈NO₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc2OCCOc2cc1

InChI:

InChI=1/C8H8NO4S/c9-14(10,11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H-,9,10,11)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5956 kcal/mol

Physical Properties
Molecular Weight: 214.221 g/mol	logS: -1.88548	SlogP: 0.4294	Reactive groups: 0

Topological Properties
Globularity: 0.0680253	Sterimol/B1: 2.89061	Sterimol/B2: 3.11419	Sterimol/B3: 3.1203
Sterimol/B4: 4.83683	Sterimol/L: 11.7033

Surface and Volume Properties
Accessible surface: 373.882	Positive charged surface: 202.079	Negative charged surface: 171.804	Volume: 171.75
Hydrophobic surface: 245.886	Hydrophilic surface: 127.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs00289820
ASINEX-ZINC03680882