MMsINC Database Search


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MMsINC code: MMs01741326

Type: Neutral
Formula: C₁₁H₁₁NO₃S

SMILES:

S1(=O)(=O)N(CC(C)=C)C(=O)c2c1cccc2

InChI:

InChI=1/C11H11NO3S/c1-8(2)7-12-11(13)9-5-3-4-6-10(9)16(12,14)15/h3-6H,1,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.559 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -2.33965	SlogP: 1.4072	Reactive groups: 0

Topological Properties
Globularity: 0.0912788	Sterimol/B1: 2.63448	Sterimol/B2: 2.63477	Sterimol/B3: 3.88542
Sterimol/B4: 5.58617	Sterimol/L: 12.0737

Surface and Volume Properties
Accessible surface: 414.829	Positive charged surface: 207.777	Negative charged surface: 207.052	Volume: 207.625
Hydrophobic surface: 284.053	Hydrophilic surface: 130.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.