MMsINC Database Search


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MMsINC code: MMs03650766

Type: Neutral
Formula: C₁₂H₁₃N₃O₄S

SMILES:

S(=O)(=O)(NC=1N(C)C(=O)NC(=O)C=1)c1ccc(cc1)C

InChI:

InChI=1/C12H13N3O4S/c1-8-3-5-9(6-4-8)20(18,19)14-10-7-11(16)13-12(17)15(10)2/h3-7,14H,1-2H3,(H,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.40419 kcal/mol

Physical Properties
Molecular Weight: 295.319 g/mol	logS: -2.76806	SlogP: 0.29632	Reactive groups: 0

Topological Properties
Globularity: 0.173631	Sterimol/B1: 2.47589	Sterimol/B2: 4.14643	Sterimol/B3: 5.59205
Sterimol/B4: 5.75216	Sterimol/L: 13.0438

Surface and Volume Properties
Accessible surface: 472.728	Positive charged surface: 262.442	Negative charged surface: 210.286	Volume: 243.875
Hydrophobic surface: 271.729	Hydrophilic surface: 200.999

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.