MMsINC Database Search


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

MMsINC code: MMs02434489

Type: Neutral
Formula: C₁₂H₂₀N₂O₃S

SMILES:

S(O)(=O)(=O)C(Nc1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C12H20N2O3S/c1-4-14(5-2)12-8-6-11(7-9-12)13-10(3)18(15,16)17/h6-10,13H,4-5H2,1-3H3,(H,15,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6563 kcal/mol

Physical Properties
Molecular Weight: 272.369 g/mol	logS: -1.99166	SlogP: 1.6128	Reactive groups: 0

Topological Properties
Globularity: 0.0670497	Sterimol/B1: 2.17842	Sterimol/B2: 2.70444	Sterimol/B3: 4.05333
Sterimol/B4: 6.70551	Sterimol/L: 13.6206

Surface and Volume Properties
Accessible surface: 500.78	Positive charged surface: 310.654	Negative charged surface: 190.125	Volume: 256.875
Hydrophobic surface: 299.136	Hydrophilic surface: 201.644

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02434490
NCID-ZINC05053201