MMsINC Database Search


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MMsINC code: MMs02648266

Type: Neutral
Formula: C₁₀H₁₅NO₂S

SMILES:

S(=O)(=O)(CCNc1ccccc1)CC

InChI:

InChI=1/C10H15NO2S/c1-2-14(12,13)9-8-11-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7806 kcal/mol

Physical Properties
Molecular Weight: 213.301 g/mol	logS: -1.61972	SlogP: 1.5332	Reactive groups: 0

Topological Properties
Globularity: 0.0234496	Sterimol/B1: 3.03433	Sterimol/B2: 3.03682	Sterimol/B3: 3.6706
Sterimol/B4: 4.14024	Sterimol/L: 15.3265

Surface and Volume Properties
Accessible surface: 437.407	Positive charged surface: 257.698	Negative charged surface: 179.709	Volume: 205
Hydrophobic surface: 335.82	Hydrophilic surface: 101.587

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.