MMsINC Database Search


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

MMsINC code: MMs01348821

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCNCC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C13H20N2O2S/c1-11(2)12-3-5-13(6-4-12)18(16,17)15-9-7-14-8-10-15/h3-6,11,14H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2839 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -2.71858	SlogP: 1.4039	Reactive groups: 0

Topological Properties
Globularity: 0.100205	Sterimol/B1: 3.66693	Sterimol/B2: 3.78332	Sterimol/B3: 4.05154
Sterimol/B4: 4.56732	Sterimol/L: 14.4865

Surface and Volume Properties
Accessible surface: 490.99	Positive charged surface: 341.753	Negative charged surface: 149.237	Volume: 258.5
Hydrophobic surface: 369.244	Hydrophilic surface: 121.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01348822
ENAMINE-ZINC03282593