MMsINC Database Search


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

MMsINC code: MMs03894593

Type: Ionized
Formula: C₂₀H₁₃N₂O₄S-

SMILES:

S1C(Nc2ccccc2C(=O)[O-])C(=O)N(c2c3c(ccc2)cccc3)C1=O

InChI:

InChI=1/C20H14N2O4S/c23-18-17(21-15-10-4-3-9-14(15)19(24)25)27-20(26)22(18)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,17,21H,(H,24,25)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2132 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -6.64423	SlogP: 2.8413	Reactive groups: 0

Topological Properties
Globularity: 0.0707164	Sterimol/B1: 2.78542	Sterimol/B2: 3.15523	Sterimol/B3: 5.93301
Sterimol/B4: 6.90117	Sterimol/L: 16.8554

Surface and Volume Properties
Accessible surface: 588.994	Positive charged surface: 251.782	Negative charged surface: 328.58	Volume: 331.25
Hydrophobic surface: 408.145	Hydrophilic surface: 180.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03894592
PUBCHEM-ZINC06897014