MMsINC Database Search


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

MMsINC code: MMs00117514

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)N1CCCC1)C)c1ccccc1)C

InChI:

InChI=1/C14H20N2O3S/c1-12(14(17)15-10-6-7-11-15)16(20(2,18)19)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7115 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.24461	SlogP: 1.4635	Reactive groups: 0

Topological Properties
Globularity: 0.180312	Sterimol/B1: 2.42154	Sterimol/B2: 4.84682	Sterimol/B3: 5.48244
Sterimol/B4: 5.6736	Sterimol/L: 12.5035

Surface and Volume Properties
Accessible surface: 501.068	Positive charged surface: 317.86	Negative charged surface: 183.208	Volume: 274.75
Hydrophobic surface: 413.226	Hydrophilic surface: 87.842

Pharmacophoric Properties
Hydrogen bond donors: 0	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.