MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02006574

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S=C1NC(C2=C(N1)CC(CC2=O)(C)C)c1ccccc1OC

InChI:

InChI=1/C17H20N2O2S/c1-17(2)8-11-14(12(20)9-17)15(19-16(22)18-11)10-6-4-5-7-13(10)21-3/h4-7,15H,8-9H2,1-3H3,(H2,18,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6041 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.84529	SlogP: 2.9527	Reactive groups: 1

Topological Properties
Globularity: 0.223246	Sterimol/B1: 3.55432	Sterimol/B2: 4.33189	Sterimol/B3: 5.02105
Sterimol/B4: 6.69431	Sterimol/L: 12.8809

Surface and Volume Properties
Accessible surface: 522.055	Positive charged surface: 330.101	Negative charged surface: 191.954	Volume: 299.875
Hydrophobic surface: 360.414	Hydrophilic surface: 161.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.