MMsINC Database Search


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MMsINC code: MMs00059977

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(NC1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C13H19NO2S/c15-17(16,11-12-7-3-1-4-8-12)14-13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8509 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.63804	SlogP: 2.7051	Reactive groups: 0

Topological Properties
Globularity: 0.0897062	Sterimol/B1: 3.04902	Sterimol/B2: 3.50289	Sterimol/B3: 3.59538
Sterimol/B4: 5.07617	Sterimol/L: 14.6305

Surface and Volume Properties
Accessible surface: 473.79	Positive charged surface: 299.918	Negative charged surface: 173.872	Volume: 244.625
Hydrophobic surface: 398.24	Hydrophilic surface: 75.55

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.