MMsINC Database Search


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MMsINC code: MMs02754108

Type: Neutral
Formula: C₁₂H₁₄N₄O₃S

SMILES:

S(=O)(=O)(NC)c1ccc(NC(=O)c2nn(cc2)C)cc1

InChI:

InChI=1/C12H14N4O3S/c1-13-20(18,19)10-5-3-9(4-6-10)14-12(17)11-7-8-16(2)15-11/h3-8,13H,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7739 kcal/mol

Physical Properties
Molecular Weight: 294.335 g/mol	logS: -1.67582	SlogP: 0.9397	Reactive groups: 0

Topological Properties
Globularity: 0.0351536	Sterimol/B1: 2.4016	Sterimol/B2: 2.45642	Sterimol/B3: 4.36378
Sterimol/B4: 5.50907	Sterimol/L: 15.9237

Surface and Volume Properties
Accessible surface: 518.503	Positive charged surface: 329.43	Negative charged surface: 189.073	Volume: 255.375
Hydrophobic surface: 340.356	Hydrophilic surface: 178.147

Pharmacophoric Properties
Hydrogen bond donors: 2	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.