MMsINC Database Search


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MMsINC code: MMs00062467

Type: Neutral
Formula: C₁₀H₇NO₃S

SMILES:

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

InChI:

InChI=1/C10H7NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h1,3-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.33894 kcal/mol

Physical Properties
Molecular Weight: 221.236 g/mol	logS: -2.74512	SlogP: 0.464308	Reactive groups: 0

Topological Properties
Globularity: 0.1065	Sterimol/B1: 2.37702	Sterimol/B2: 3.53116	Sterimol/B3: 4.5546
Sterimol/B4: 4.67466	Sterimol/L: 12.0996

Surface and Volume Properties
Accessible surface: 401.682	Positive charged surface: 163.882	Negative charged surface: 237.8	Volume: 188
Hydrophobic surface: 274.892	Hydrophilic surface: 126.79

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.