MMsINC Database Search


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MMsINC code: MMs02382889

Type: Neutral
Formula: C₁₀H₁₃N₃O₄S

SMILES:

S(=O)(=O)(N)c1cc([N+](=O)[O-])c(N2CCCC2)cc1

InChI:

InChI=1/C10H13N3O4S/c11-18(16,17)8-3-4-9(10(7-8)13(14)15)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H2,11,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1925 kcal/mol

Physical Properties
Molecular Weight: 271.297 g/mol	logS: -2.88151	SlogP: 0.8424	Reactive groups: 0

Topological Properties
Globularity: 0.106319	Sterimol/B1: 2.49321	Sterimol/B2: 2.81962	Sterimol/B3: 3.92309
Sterimol/B4: 6.70067	Sterimol/L: 12.9169

Surface and Volume Properties
Accessible surface: 444.132	Positive charged surface: 249.345	Negative charged surface: 194.787	Volume: 221.75
Hydrophobic surface: 227.926	Hydrophilic surface: 216.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02382890
NCID-ZINC04116633