MMsINC Database Search


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

MMsINC code: MMs01654950

Type: Neutral
Formula: C₁₃H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCC(CN(C)C)(C)C)c1ccccc1

InChI:

InChI=1/C13H22N2O2S/c1-13(2,11-15(3)4)10-14-18(16,17)12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2076 kcal/mol

Physical Properties
Molecular Weight: 270.397 g/mol	logS: -1.72606	SlogP: 1.5527	Reactive groups: 0

Topological Properties
Globularity: 0.13623	Sterimol/B1: 2.56057	Sterimol/B2: 3.91207	Sterimol/B3: 4.46983
Sterimol/B4: 6.21082	Sterimol/L: 13.5095

Surface and Volume Properties
Accessible surface: 502.441	Positive charged surface: 334.396	Negative charged surface: 168.045	Volume: 266.75
Hydrophobic surface: 402.473	Hydrophilic surface: 99.968

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

MMs01654951
ENAMINE-ZINC06085966