MMsINC Database Search


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MMsINC code: MMs03287616

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(C(C(N)C(O)=O)(C)C)CCc1ncccc1

InChI:

InChI=1/C12H18N2O2S/c1-12(2,10(13)11(15)16)17-8-6-9-5-3-4-7-14-9/h3-5,7,10H,6,8,13H2,1-2H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1309 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -1.64819	SlogP: 1.54777	Reactive groups: 0

Topological Properties
Globularity: 0.0978099	Sterimol/B1: 2.75318	Sterimol/B2: 3.18808	Sterimol/B3: 4.07008
Sterimol/B4: 4.92085	Sterimol/L: 14.7589

Surface and Volume Properties
Accessible surface: 482.343	Positive charged surface: 314.345	Negative charged surface: 167.998	Volume: 246.25
Hydrophobic surface: 296.518	Hydrophilic surface: 185.825

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.