MMsINC Database Search


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MMsINC code: MMs03285955

Type: Neutral
Formula: C₁₁H₇NO₃S

SMILES:

s1c2c(nc1OC(OCC#C)=O)cccc2

InChI:

InChI=1/C11H7NO3S/c1-2-7-14-11(13)15-10-12-8-5-3-4-6-9(8)16-10/h1,3-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.957 kcal/mol

Physical Properties
Molecular Weight: 233.247 g/mol	logS: -4.01336	SlogP: 2.44491	Reactive groups: 0

Topological Properties
Globularity: 0.00405698	Sterimol/B1: 2.37475	Sterimol/B2: 2.37536	Sterimol/B3: 3.41708
Sterimol/B4: 4.47412	Sterimol/L: 16.523

Surface and Volume Properties
Accessible surface: 440.604	Positive charged surface: 200.671	Negative charged surface: 239.934	Volume: 205.5
Hydrophobic surface: 316.551	Hydrophilic surface: 124.053

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.