MMsINC Database Search


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MMsINC code: MMs02257009

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)=58.8481 kcal/mol

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

Topological Properties
Globularity: 0.0687941	Sterimol/B1: 3.03315	Sterimol/B2: 3.03656	Sterimol/B3: 3.53502
Sterimol/B4: 5.59206	Sterimol/L: 14.3624

Surface and Volume Properties
Accessible surface: 449.791	Positive charged surface: 260.562	Negative charged surface: 189.229	Volume: 212.75
Hydrophobic surface: 338.941	Hydrophilic surface: 110.85

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