MMsINC Database Search


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MMsINC code: MMs00254980

Type: Neutral
Formula: C₁₁H₁₁NO₃S

SMILES:

S1(=O)(=O)CC(NC(=O)c2ccccc2)C=C1

InChI:

InChI=1/C11H11NO3S/c13-11(9-4-2-1-3-5-9)12-10-6-7-16(14,15)8-10/h1-7,10H,8H2,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7597 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -2.06359	SlogP: 0.7271	Reactive groups: 0

Topological Properties
Globularity: 0.0808389	Sterimol/B1: 3.39188	Sterimol/B2: 3.56866	Sterimol/B3: 3.57799
Sterimol/B4: 4.58443	Sterimol/L: 13.6914

Surface and Volume Properties
Accessible surface: 426.893	Positive charged surface: 202.709	Negative charged surface: 224.184	Volume: 207.375
Hydrophobic surface: 308.782	Hydrophilic surface: 118.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.