MMsINC Database Search


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MMsINC code: MMs02005800

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7298 kcal/mol

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

Topological Properties
Globularity: 0.0822472	Sterimol/B1: 3.17338	Sterimol/B2: 3.55167	Sterimol/B3: 4.00707
Sterimol/B4: 4.18252	Sterimol/L: 14.4579

Surface and Volume Properties
Accessible surface: 470.091	Positive charged surface: 279.23	Negative charged surface: 190.861	Volume: 230.75
Hydrophobic surface: 379.597	Hydrophilic surface: 90.494

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

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Ions/Tautomers related molecules

MMs02005801
IFLAB-ZINC03865872