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MMsINC code: MMs01446570

Type: Neutral
Formula: C₁₅H₁₂N₂O₅S

SMILES:

S(c1ccc(cc1[N+](=O)[O-])C(=O)NCC(O)=O)c1ccccc1

InChI:

InChI=1/C15H12N2O5S/c18-14(19)9-16-15(20)10-6-7-13(12(8-10)17(21)22)23-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6231 kcal/mol

Physical Properties
Molecular Weight: 332.336 g/mol	logS: -5.16234	SlogP: 2.5604	Reactive groups: 0

Topological Properties
Globularity: 0.0537814	Sterimol/B1: 2.49626	Sterimol/B2: 3.60532	Sterimol/B3: 3.74498
Sterimol/B4: 9.24841	Sterimol/L: 14.9613

Surface and Volume Properties
Accessible surface: 544.175	Positive charged surface: 264.696	Negative charged surface: 279.479	Volume: 278.75
Hydrophobic surface: 299.352	Hydrophilic surface: 244.823

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs01446571
ENAMINE-ZINC03444764