MMsINC Database Search


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MMsINC code: MMs00276844

Type: Neutral
Formula: C₁₂H₁₄N₄O₄S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(C)C

InChI:

InChI=1/C12H14N4O4S2/c1-8(2)7-11-13-14-12(21-11)15-22(19,20)10-5-3-9(4-6-10)16(17)18/h3-6,8H,7H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5846 kcal/mol

Physical Properties
Molecular Weight: 342.4 g/mol	logS: -4.99966	SlogP: 2.44557	Reactive groups: 0

Topological Properties
Globularity: 0.0518119	Sterimol/B1: 3.20803	Sterimol/B2: 4.09158	Sterimol/B3: 4.4035
Sterimol/B4: 6.30306	Sterimol/L: 15.9589

Surface and Volume Properties
Accessible surface: 537.046	Positive charged surface: 252.413	Negative charged surface: 284.633	Volume: 279.5
Hydrophobic surface: 300.134	Hydrophilic surface: 236.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.