MMsINC Database Search


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

MMsINC code: MMs02847648

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(N(C)C)cc1)cc(cc2)CC(O)=O

InChI:

InChI=1/C17H16N2O2S/c1-19(2)13-6-4-12(5-7-13)17-18-14-9-11(10-16(20)21)3-8-15(14)22-17/h3-9H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3913 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.71393	SlogP: 3.65637	Reactive groups: 0

Topological Properties
Globularity: 0.0173222	Sterimol/B1: 3.00184	Sterimol/B2: 3.202	Sterimol/B3: 4.09314
Sterimol/B4: 4.50287	Sterimol/L: 18.0753

Surface and Volume Properties
Accessible surface: 563.265	Positive charged surface: 366.245	Negative charged surface: 197.019	Volume: 295.875
Hydrophobic surface: 443.762	Hydrophilic surface: 119.503

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02847649
PUBCHEM-ZINC02008346