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MMsINC code: MMs01630201

Type: Neutral
Formula: C₁₁H₁₈N₄O₄S

SMILES:

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

InChI:

InChI=1/C11H18N4O4S/c1-14(2)7-3-6-13-10-5-4-9(20(12,18)19)8-11(10)15(16)17/h4-5,8,13H,3,6-7H2,1-2H3,(H2,12,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2972 kcal/mol

Physical Properties
Molecular Weight: 302.355 g/mol	logS: -2.29784	SlogP: 0.6058	Reactive groups: 0

Topological Properties
Globularity: 0.0389992	Sterimol/B1: 2.37926	Sterimol/B2: 3.72462	Sterimol/B3: 4.6099
Sterimol/B4: 4.72531	Sterimol/L: 16.7249

Surface and Volume Properties
Accessible surface: 532.399	Positive charged surface: 338.455	Negative charged surface: 193.944	Volume: 263.125
Hydrophobic surface: 313.683	Hydrophilic surface: 218.716

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01630202
ENAMINE-ZINC05637452