MMsINC Database Search


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MMsINC code: MMs02307112

Type: Neutral
Formula: C₁₀H₁₁NO₃S

SMILES:

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

InChI:

InChI=1/C10H11NO3S/c1-7(2)11-10(12)8-5-3-4-6-9(8)15(11,13)14/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5183 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -2.48089	SlogP: 1.2395	Reactive groups: 0

Topological Properties
Globularity: 0.109469	Sterimol/B1: 2.37382	Sterimol/B2: 3.74704	Sterimol/B3: 4.42246
Sterimol/B4: 4.87412	Sterimol/L: 12.0071

Surface and Volume Properties
Accessible surface: 394.888	Positive charged surface: 201.442	Negative charged surface: 193.447	Volume: 196.375
Hydrophobic surface: 265.635	Hydrophilic surface: 129.253

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.