MMsINC Database Search


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

MMsINC code: MMs01702258

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

s1cccc1CNC(=O)\C=C\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H15NO3S/c1-20-16(19)13-7-4-12(5-8-13)6-9-15(18)17-11-14-3-2-10-21-14/h2-10H,11H2,1H3,(H,17,18)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.062 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -3.99313	SlogP: 3.1307	Reactive groups: 0

Topological Properties
Globularity: 0.0163279	Sterimol/B1: 2.57393	Sterimol/B2: 3.34957	Sterimol/B3: 3.86751
Sterimol/B4: 6.71054	Sterimol/L: 18.4705

Surface and Volume Properties
Accessible surface: 571.796	Positive charged surface: 320.225	Negative charged surface: 251.571	Volume: 281.75
Hydrophobic surface: 472.75	Hydrophilic surface: 99.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.