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MMsINC code: MMs01527022

Type: Neutral
Formula: C₁₁H₁₂N₄O₄S

SMILES:

S(=O)(=O)(N)c1cc([N+](=O)[O-])c(-n2nc(cc2C)C)cc1

InChI:

InChI=1/C11H12N4O4S/c1-7-5-8(2)14(13-7)10-4-3-9(20(12,18)19)6-11(10)15(16)17/h3-6H,1-2H3,(H2,12,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8089 kcal/mol

Physical Properties
Molecular Weight: 296.307 g/mol	logS: -3.18241	SlogP: 1.04474	Reactive groups: 0

Topological Properties
Globularity: 0.0960376	Sterimol/B1: 2.31257	Sterimol/B2: 3.19989	Sterimol/B3: 4.65909
Sterimol/B4: 6.03812	Sterimol/L: 14.1658

Surface and Volume Properties
Accessible surface: 479.125	Positive charged surface: 233.856	Negative charged surface: 245.269	Volume: 242.875
Hydrophobic surface: 272.205	Hydrophilic surface: 206.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01527023
ENAMINE-ZINC03885129