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MMsINC code: MMs00705178

Type: Neutral
Formula: C₁₇H₁₅N₃O₆S

SMILES:

S=C(Nc1cccc(C(O)=O)c1C)NC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C17H15N3O6S/c1-9-11(16(22)23)4-3-5-12(9)18-17(27)19-15(21)10-6-7-14(26-2)13(8-10)20(24)25/h3-8H,1-2H3,(H,22,23)(H2,18,19,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.919 kcal/mol

Physical Properties
Molecular Weight: 389.388 g/mol	logS: -5.78884	SlogP: 2.73682	Reactive groups: 0

Topological Properties
Globularity: 0.0220076	Sterimol/B1: 2.21658	Sterimol/B2: 2.64544	Sterimol/B3: 3.55014
Sterimol/B4: 6.87966	Sterimol/L: 19.2108

Surface and Volume Properties
Accessible surface: 607.231	Positive charged surface: 330.129	Negative charged surface: 277.102	Volume: 326.375
Hydrophobic surface: 345.435	Hydrophilic surface: 261.796

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

MMs00705179
CHEMBRIDGE-ZINC02238240