MMsINC Database Search


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MMsINC code: MMs03257177

Type: Ionized
Formula: C₂₁H₁₅N₂O₃S-

SMILES:

s1cccc1C(Nc1ccccc1C(=O)[O-])c1ccc2c(nccc2)c1O

InChI:

InChI=1/C21H16N2O3S/c24-20-15(10-9-13-5-3-11-22-18(13)20)19(17-8-4-12-27-17)23-16-7-2-1-6-14(16)21(25)26/h1-12,19,23-24H,(H,25,26)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5683 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.98025	SlogP: 3.6624	Reactive groups: 0

Topological Properties
Globularity: 0.141342	Sterimol/B1: 2.78052	Sterimol/B2: 4.84825	Sterimol/B3: 5.62232
Sterimol/B4: 7.48672	Sterimol/L: 16.4517

Surface and Volume Properties
Accessible surface: 593.648	Positive charged surface: 309.047	Negative charged surface: 278.935	Volume: 344.375
Hydrophobic surface: 473.802	Hydrophilic surface: 119.846

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03257176
PUBCHEM-ZINC05394971