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MMsINC code: MMs00749001

Type: Neutral
Formula: C₁₈H₁₇N₃O₆S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)c1cc([N+](=O)[O-])c(OCC)cc1

InChI:

InChI=1/C18H17N3O6S/c1-3-27-15-7-6-11(9-14(15)21(25)26)16(22)20-18(28)19-13-8-12(17(23)24)5-4-10(13)2/h4-9H,3H2,1-2H3,(H,23,24)(H2,19,20,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.316 kcal/mol

Physical Properties
Molecular Weight: 403.415 g/mol	logS: -6.11605	SlogP: 3.12692	Reactive groups: 0

Topological Properties
Globularity: 0.0260586	Sterimol/B1: 2.49441	Sterimol/B2: 4.04891	Sterimol/B3: 4.0774
Sterimol/B4: 6.49508	Sterimol/L: 19.4391

Surface and Volume Properties
Accessible surface: 650.648	Positive charged surface: 346.075	Negative charged surface: 304.574	Volume: 343.625
Hydrophobic surface: 357.632	Hydrophilic surface: 293.016

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00749002
CHEMBRIDGE-ZINC02999134