MMsINC Database Search


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MMsINC code: MMs02858949

Type: Neutral
Formula: C₈H₁₂N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)N

InChI:

InChI=1/C8H12N2O2S/c9-13(11,12)10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H2,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.3792 kcal/mol

Physical Properties
Molecular Weight: 200.262 g/mol	logS: -1.31429	SlogP: 0.02217	Reactive groups: 0

Topological Properties
Globularity: 0.105643	Sterimol/B1: 2.48674	Sterimol/B2: 3.49834	Sterimol/B3: 3.91746
Sterimol/B4: 4.09121	Sterimol/L: 12.96

Surface and Volume Properties
Accessible surface: 399.819	Positive charged surface: 220.403	Negative charged surface: 179.416	Volume: 178
Hydrophobic surface: 241.123	Hydrophilic surface: 158.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.