MMsINC Database Search


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MMsINC code: MMs01383927

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

S(=O)(=O)(NCC=C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C11H13NO3S/c1-3-7-12-16(14,15)11-6-4-5-10(8-11)9(2)13/h3-6,8,12H,1,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.18222 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.03136	SlogP: 1.3535	Reactive groups: 0

Topological Properties
Globularity: 0.134381	Sterimol/B1: 2.42568	Sterimol/B2: 3.54246	Sterimol/B3: 4.23877
Sterimol/B4: 6.4489	Sterimol/L: 12.7957

Surface and Volume Properties
Accessible surface: 449.641	Positive charged surface: 229.168	Negative charged surface: 220.473	Volume: 218.5
Hydrophobic surface: 269.747	Hydrophilic surface: 179.894

Pharmacophoric Properties
Hydrogen bond donors: 1	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.