MMsINC Database Search


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MMsINC code: MMs02257010

Type: Tautomer
Formula: C₁₁H₁₃NO₂S

SMILES:

S(CC(=O)\C=C(/O)\Nc1ccccc1)C

InChI:

InChI=1/C11H13NO2S/c1-15-8-10(13)7-11(14)12-9-5-3-2-4-6-9/h2-7,12,14H,8H2,1H3/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4336 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.74043	SlogP: 2.43	Reactive groups: 1

Topological Properties
Globularity: 0.0197759	Sterimol/B1: 2.6127	Sterimol/B2: 2.77907	Sterimol/B3: 3.60788
Sterimol/B4: 4.06951	Sterimol/L: 16.2786

Surface and Volume Properties
Accessible surface: 456.931	Positive charged surface: 264.22	Negative charged surface: 192.711	Volume: 213.875
Hydrophobic surface: 347.135	Hydrophilic surface: 109.796

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

search links for this molecule:

Parent related molecule:

MMs02257008
NCID-ZINC01604572