MMsINC Database Search


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MMsINC code: MMs00436716

Type: Neutral
Formula: C₉H₁₂N₄O₄S

SMILES:

S(=O)(=O)(NNC(=O)C(=O)NNc1ccccc1)C

InChI:

InChI=1/C9H12N4O4S/c1-18(16,17)13-12-9(15)8(14)11-10-7-5-3-2-4-6-7/h2-6,10,13H,1H3,(H,11,14)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.954 kcal/mol

Physical Properties
Molecular Weight: 272.285 g/mol	logS: -1.65985	SlogP: -1.2899	Reactive groups: 0

Topological Properties
Globularity: 0.0152392	Sterimol/B1: 2.7726	Sterimol/B2: 2.96583	Sterimol/B3: 3.3704
Sterimol/B4: 4.86097	Sterimol/L: 16.4454

Surface and Volume Properties
Accessible surface: 486.267	Positive charged surface: 242.522	Negative charged surface: 243.745	Volume: 224.75
Hydrophobic surface: 270.224	Hydrophilic surface: 216.043

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: no related molecules available.