MMsINC Database Search


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MMsINC code: MMs02688145

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)CC

InChI:

InChI=1/C11H15NO2S/c1-2-15(13,14)12-8-7-10-5-3-4-6-11(10)9-12/h3-6H,2,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.867 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -1.75356	SlogP: 1.66077	Reactive groups: 0

Topological Properties
Globularity: 0.0609724	Sterimol/B1: 3.18834	Sterimol/B2: 3.43838	Sterimol/B3: 3.78048
Sterimol/B4: 4.55194	Sterimol/L: 13.8118

Surface and Volume Properties
Accessible surface: 420.427	Positive charged surface: 259.147	Negative charged surface: 161.28	Volume: 212.75
Hydrophobic surface: 343.222	Hydrophilic surface: 77.205

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.