MMsINC Database Search


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MMsINC code: MMs00573178

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S=C(NCCOC)c1ccccc1OCC

InChI:

InChI=1/C12H17NO2S/c1-3-15-11-7-5-4-6-10(11)12(16)13-8-9-14-2/h4-7H,3,8-9H2,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9706 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -3.2862	SlogP: 1.9968	Reactive groups: 0

Topological Properties
Globularity: 0.0292209	Sterimol/B1: 2.08245	Sterimol/B2: 2.91501	Sterimol/B3: 3.0252
Sterimol/B4: 7.86681	Sterimol/L: 14.7586

Surface and Volume Properties
Accessible surface: 483.852	Positive charged surface: 346.92	Negative charged surface: 136.932	Volume: 239
Hydrophobic surface: 402.959	Hydrophilic surface: 80.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.