MMsINC Database Search


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MMsINC code: MMs00846996

Type: Neutral
Formula: C₉H₁₃NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)C

InChI:

InChI=1/C9H13NO2S/c1-8(10-13(2,11)12)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5042 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -1.49411	SlogP: 1.3923	Reactive groups: 0

Topological Properties
Globularity: 0.142122	Sterimol/B1: 2.18005	Sterimol/B2: 2.72632	Sterimol/B3: 4.71926
Sterimol/B4: 5.53012	Sterimol/L: 12.5054

Surface and Volume Properties
Accessible surface: 394.576	Positive charged surface: 198.617	Negative charged surface: 195.96	Volume: 187.25
Hydrophobic surface: 289.885	Hydrophilic surface: 104.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.