MMsINC Database Search


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MMsINC code: MMs02650345

Type: Neutral
Formula: C₁₂H₁₃N₃O₃S

SMILES:

S(=O)(=O)(N1C(=CC(=NC1=O)C)C)c1ccc(N)cc1

InChI:

InChI=1/C12H13N3O3S/c1-8-7-9(2)15(12(16)14-8)19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6429 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -2.64196	SlogP: 1.7578	Reactive groups: 0

Topological Properties
Globularity: 0.162822	Sterimol/B1: 2.4079	Sterimol/B2: 2.59891	Sterimol/B3: 5.60828
Sterimol/B4: 6.02568	Sterimol/L: 13.8024

Surface and Volume Properties
Accessible surface: 458.022	Positive charged surface: 248.223	Negative charged surface: 209.799	Volume: 238.25
Hydrophobic surface: 292.298	Hydrophilic surface: 165.724

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.