MMsINC Database Search


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MMsINC code: MMs00803286

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)NCC(C)C)cccc2

InChI:

InChI=1/C14H18N2O2S/c1-9(2)8-15-13(17)7-12-14(18)16-10-5-3-4-6-11(10)19-12/h3-6,9,12H,7-8H2,1-2H3,(H,15,17)(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2255 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.54245	SlogP: 2.2617	Reactive groups: 0

Topological Properties
Globularity: 0.0785934	Sterimol/B1: 3.37875	Sterimol/B2: 3.78182	Sterimol/B3: 4.75756
Sterimol/B4: 5.59011	Sterimol/L: 14.4418

Surface and Volume Properties
Accessible surface: 512.93	Positive charged surface: 316.074	Negative charged surface: 196.856	Volume: 265.75
Hydrophobic surface: 342.14	Hydrophilic surface: 170.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.