MMsINC Database Search


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MMsINC code: MMs00504158

Type: Ionized
Formula: C₁₁H₁₀NO₂S-

SMILES:

S(CC(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C11H11NO2S/c1-12-6-10(15-7-11(13)14)8-4-2-3-5-9(8)12/h2-6H,7H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6741 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.84648	SlogP: 1.3795	Reactive groups: 0

Topological Properties
Globularity: 0.0372181	Sterimol/B1: 2.28785	Sterimol/B2: 2.80021	Sterimol/B3: 3.10789
Sterimol/B4: 7.7078	Sterimol/L: 13.0389

Surface and Volume Properties
Accessible surface: 422.432	Positive charged surface: 215.255	Negative charged surface: 201.77	Volume: 203.875
Hydrophobic surface: 284.07	Hydrophilic surface: 138.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs00504157
CHEMBLOCK-ZINC00318598