MMsINC Database Search


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MMsINC code: MMs01288731

Type: Neutral
Formula: C₁₀H₁₃NO₃S

SMILES:

S(=O)(=O)(NCC=C)c1ccc(OC)cc1

InChI:

InChI=1/C10H13NO3S/c1-3-8-11-15(12,13)10-6-4-9(14-2)5-7-10/h3-7,11H,1,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.718 kcal/mol

Physical Properties
Molecular Weight: 227.284 g/mol	logS: -1.76947	SlogP: 1.1595	Reactive groups: 0

Topological Properties
Globularity: 0.11453	Sterimol/B1: 2.7798	Sterimol/B2: 3.63026	Sterimol/B3: 3.94867
Sterimol/B4: 6.33071	Sterimol/L: 13.342

Surface and Volume Properties
Accessible surface: 437.808	Positive charged surface: 256.873	Negative charged surface: 180.935	Volume: 207.625
Hydrophobic surface: 288.04	Hydrophilic surface: 149.768

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.