MMsINC Database Search


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MMsINC code: MMs03513966

Type: Neutral
Formula: C₁₀H₁₅NO₂S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.533432 kcal/mol

Physical Properties
Molecular Weight: 213.301 g/mol	logS: -1.96803	SlogP: 1.70072	Reactive groups: 0

Topological Properties
Globularity: 0.0446676	Sterimol/B1: 2.63381	Sterimol/B2: 3.44197	Sterimol/B3: 3.99919
Sterimol/B4: 4.01525	Sterimol/L: 14.3978

Surface and Volume Properties
Accessible surface: 435.491	Positive charged surface: 256.505	Negative charged surface: 178.986	Volume: 204.625
Hydrophobic surface: 326.387	Hydrophilic surface: 109.104

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.