MMsINC Database Search


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MMsINC code: MMs01724934

Type: Neutral
Formula: C₁₃H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N(C(=O)C)c1onc(C)c1C)c1ccc(N)cc1

InChI:

InChI=1/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5331 kcal/mol

Physical Properties
Molecular Weight: 309.346 g/mol	logS: -2.68764	SlogP: 1.61544	Reactive groups: 0

Topological Properties
Globularity: 0.108652	Sterimol/B1: 2.98737	Sterimol/B2: 4.45731	Sterimol/B3: 4.86288
Sterimol/B4: 5.25044	Sterimol/L: 13.9422

Surface and Volume Properties
Accessible surface: 503.056	Positive charged surface: 272.237	Negative charged surface: 230.819	Volume: 267.875
Hydrophobic surface: 343.036	Hydrophilic surface: 160.02

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.