MMsINC Database Search


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

MMsINC code: MMs00410205

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

S(C(C(O)=O)C)c1[nH]c2cc(ccc2n1)C(=O)c1ccccc1

InChI:

InChI=1/C17H14N2O3S/c1-10(16(21)22)23-17-18-13-8-7-12(9-14(13)19-17)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)(H,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5748 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -5.82358	SlogP: 3.3591	Reactive groups: 0

Topological Properties
Globularity: 0.0223854	Sterimol/B1: 2.4897	Sterimol/B2: 3.54119	Sterimol/B3: 4.0097
Sterimol/B4: 5.09765	Sterimol/L: 18.3365

Surface and Volume Properties
Accessible surface: 553.766	Positive charged surface: 294.229	Negative charged surface: 259.538	Volume: 292
Hydrophobic surface: 329.26	Hydrophilic surface: 224.506

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00410206
ASINEX-ZINC04945251