MMsINC Database Search


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MMsINC code: MMs01373232

Type: Neutral
Formula: C₁₀H₁₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C10H14N2O3S/c1-3-12-10(13)8-5-4-6-9(7-8)16(14,15)11-2/h4-7,11H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.31644 kcal/mol

Physical Properties
Molecular Weight: 242.299 g/mol	logS: -1.6962	SlogP: 0.3444	Reactive groups: 0

Topological Properties
Globularity: 0.0585545	Sterimol/B1: 3.0056	Sterimol/B2: 3.84713	Sterimol/B3: 4.01069
Sterimol/B4: 5.15698	Sterimol/L: 13.9091

Surface and Volume Properties
Accessible surface: 452.41	Positive charged surface: 285.755	Negative charged surface: 166.656	Volume: 216.875
Hydrophobic surface: 296.364	Hydrophilic surface: 156.046

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.