MMsINC Database Search


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MMsINC code: MMs03286250

Type: Tautomer
Formula: C₁₀H₁₁NO₂S

SMILES:

Sc1ccc(N/C(/O)=C\C(=O)C)cc1

InChI:

InChI=1/C10H11NO2S/c1-7(12)6-10(13)11-8-2-4-9(14)5-3-8/h2-6,11,13-14H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1026 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -2.77389	SlogP: 2.3756	Reactive groups: 1

Topological Properties
Globularity: 0.110656	Sterimol/B1: 2.52791	Sterimol/B2: 2.62623	Sterimol/B3: 3.88177
Sterimol/B4: 4.93955	Sterimol/L: 13.6004

Surface and Volume Properties
Accessible surface: 414.908	Positive charged surface: 224.363	Negative charged surface: 190.545	Volume: 194.875
Hydrophobic surface: 281.645	Hydrophilic surface: 133.263

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

MMs03286249
PUBCHEM-ZINC05495272