MMsINC Database Search


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MMsINC code: MMs00101093

Type: Neutral
Formula: C₁₀H₁₄N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)C(C)C)c1ccc(N)cc1

InChI:

InChI=1/C10H14N2O3S/c1-7(2)10(13)12-16(14,15)9-5-3-8(11)4-6-9/h3-7H,11H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.603233 kcal/mol

Physical Properties
Molecular Weight: 242.299 g/mol	logS: -1.94184	SlogP: 0.7297	Reactive groups: 0

Topological Properties
Globularity: 0.178733	Sterimol/B1: 1.98106	Sterimol/B2: 3.47405	Sterimol/B3: 5.43567
Sterimol/B4: 5.83477	Sterimol/L: 12.2399

Surface and Volume Properties
Accessible surface: 438.437	Positive charged surface: 256.912	Negative charged surface: 181.524	Volume: 213.875
Hydrophobic surface: 247.409	Hydrophilic surface: 191.028

Pharmacophoric Properties
Hydrogen bond donors: 2	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.