MMsINC Database Search


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MMsINC code: MMs03786588

Type: Neutral
Formula: C₈H₁₁NO₃S

SMILES:

S(O)(=O)(=O)c1ccc(cc1)CCN

InChI:

InChI=1/C8H11NO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9831 kcal/mol

Physical Properties
Molecular Weight: 201.246 g/mol	logS: -1.16134	SlogP: -0.13123	Reactive groups: 0

Topological Properties
Globularity: 0.0602041	Sterimol/B1: 2.44997	Sterimol/B2: 2.55439	Sterimol/B3: 3.22743
Sterimol/B4: 4.82217	Sterimol/L: 13.1638

Surface and Volume Properties
Accessible surface: 387.79	Positive charged surface: 217.896	Negative charged surface: 169.894	Volume: 172
Hydrophobic surface: 200.256	Hydrophilic surface: 187.534

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.