MMsINC Database Search


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MMsINC code: MMs02627309

Type: Neutral
Formula: C₁₀H₁₅NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)C

InChI:

InChI=1/C10H15NO2S/c1-3-11(14(2,12)13)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9682 kcal/mol

Physical Properties
Molecular Weight: 213.301 g/mol	logS: -1.56969	SlogP: 1.7345	Reactive groups: 0

Topological Properties
Globularity: 0.106003	Sterimol/B1: 2.45485	Sterimol/B2: 3.10582	Sterimol/B3: 3.96987
Sterimol/B4: 6.1126	Sterimol/L: 11.8226

Surface and Volume Properties
Accessible surface: 407.554	Positive charged surface: 234.198	Negative charged surface: 173.356	Volume: 205.875
Hydrophobic surface: 325.515	Hydrophilic surface: 82.039

Pharmacophoric Properties
Hydrogen bond donors: 0	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.