MMsINC Database Search


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

MMsINC code: MMs01665870

Type: Tautomer
Formula: C₁₅H₂₁NO₃S

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)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3201 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -3.43639	SlogP: 2.33017	Reactive groups: 0

Topological Properties
Globularity: 0.0581938	Sterimol/B1: 2.17591	Sterimol/B2: 2.62854	Sterimol/B3: 4.0388
Sterimol/B4: 7.55139	Sterimol/L: 18.0438

Surface and Volume Properties
Accessible surface: 579	Positive charged surface: 350.173	Negative charged surface: 228.827	Volume: 291.125
Hydrophobic surface: 381.8	Hydrophilic surface: 197.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Parent related molecule:

MMs01665869
ENAMINE-ZINC06509482