MMsINC Database Search


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

MMsINC code: MMs02883989

Type: Neutral
Formula: C₁₆H₂₇NO₂S

SMILES:

S(CCCCC)c1cc(OC)c(cc1OC)CCNC

InChI:

InChI=1/C16H27NO2S/c1-5-6-7-10-20-16-12-14(18-3)13(8-9-17-2)11-15(16)19-4/h11-12,17H,5-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8606 kcal/mol

Physical Properties
Molecular Weight: 297.463 g/mol	logS: -3.86843	SlogP: 3.74797	Reactive groups: 0

Topological Properties
Globularity: 0.0393966	Sterimol/B1: 3.20138	Sterimol/B2: 3.50643	Sterimol/B3: 4.01679
Sterimol/B4: 7.99886	Sterimol/L: 18.8151

Surface and Volume Properties
Accessible surface: 607.506	Positive charged surface: 505.249	Negative charged surface: 102.257	Volume: 315.125
Hydrophobic surface: 521.2	Hydrophilic surface: 86.306

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

MMs02883990
PUBCHEM-ZINC02193136