MMsINC Database Search


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MMsINC code: MMs02862633

Type: Neutral
Formula: C₉H₁₃NO₂S

SMILES:

S(=O)(=O)(NCC)c1ccccc1C

InChI:

InChI=1/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.99408 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -1.71054	SlogP: 1.29322	Reactive groups: 0

Topological Properties
Globularity: 0.205404	Sterimol/B1: 2.25511	Sterimol/B2: 3.77353	Sterimol/B3: 4.54448
Sterimol/B4: 5.26805	Sterimol/L: 11.3743

Surface and Volume Properties
Accessible surface: 388.268	Positive charged surface: 219.983	Negative charged surface: 168.285	Volume: 186.75
Hydrophobic surface: 291.882	Hydrophilic surface: 96.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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.