MMsINC Database Search


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MMsINC code: MMs02005798

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S1(=O)(=O)CC(CC1)CNCc1ccccc1

InChI:

InChI=1/C12H17NO2S/c14-16(15)7-6-12(10-16)9-13-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4244 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -1.66349	SlogP: 1.4773	Reactive groups: 0

Topological Properties
Globularity: 0.081083	Sterimol/B1: 2.85432	Sterimol/B2: 3.36392	Sterimol/B3: 4.09605
Sterimol/B4: 4.14305	Sterimol/L: 14.5293

Surface and Volume Properties
Accessible surface: 470.837	Positive charged surface: 283.496	Negative charged surface: 187.341	Volume: 230.5
Hydrophobic surface: 377.348	Hydrophilic surface: 93.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02005799
IFLAB-ZINC03865871