MMsINC Database Search


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

MMsINC code: MMs01755696

Type: Neutral
Formula: C₁₇H₁₅N₃O₅S

SMILES:

S(=O)(=O)(N)c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C17H15N3O5S/c1-20-12-8-4-2-6-10(12)15(21)14(17(20)23)16(22)19-11-7-3-5-9-13(11)26(18,24)25/h2-9,21H,1H3,(H,19,22)(H2,18,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6891 kcal/mol

Physical Properties
Molecular Weight: 373.389 g/mol	logS: -4.01591	SlogP: 1.2182	Reactive groups: 0

Topological Properties
Globularity: 0.0267236	Sterimol/B1: 2.25955	Sterimol/B2: 3.16431	Sterimol/B3: 3.40287
Sterimol/B4: 7.49081	Sterimol/L: 16.1001

Surface and Volume Properties
Accessible surface: 555.029	Positive charged surface: 304.821	Negative charged surface: 250.208	Volume: 310.625
Hydrophobic surface: 378.646	Hydrophilic surface: 176.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01755697
IBS-ZINC00626860