MMsINC Database Search


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

MMsINC code: MMs01665863

Type: Neutral
Formula: C₁₅H₂₀NO₃S-

SMILES:

S(C(C(=O)[O-])C)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C15H21NO3S/c1-11(8-9-13-6-4-3-5-7-13)16-14(17)10-20-12(2)15(18)19/h3-7,11-12H,8-10H2,1-2H3,(H,16,17)(H,18,19)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3321 kcal/mol

Physical Properties
Molecular Weight: 294.395 g/mol	logS: -3.69684	SlogP: 0.99547	Reactive groups: 0

Topological Properties
Globularity: 0.0956706	Sterimol/B1: 2.14157	Sterimol/B2: 2.83484	Sterimol/B3: 5.24268
Sterimol/B4: 8.21904	Sterimol/L: 16.2676

Surface and Volume Properties
Accessible surface: 565.27	Positive charged surface: 323.929	Negative charged surface: 241.341	Volume: 292.625
Hydrophobic surface: 390.706	Hydrophilic surface: 174.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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

MMs01665864
ENAMINE-ZINC06509479