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MMsINC code: MMs01527019

Type: Neutral
Formula: C₁₃H₁₃N₃O₃S

SMILES:

S(=O)(=O)(N)c1cc(NC(=O)c2ccc(N)cc2)ccc1

InChI:

InChI=1/C13H13N3O3S/c14-10-6-4-9(5-7-10)13(17)16-11-2-1-3-12(8-11)20(15,18)19/h1-8H,14H2,(H,16,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5034 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -3.30236	SlogP: 1.1685	Reactive groups: 0

Topological Properties
Globularity: 0.0372979	Sterimol/B1: 2.097	Sterimol/B2: 2.53385	Sterimol/B3: 4.00831
Sterimol/B4: 6.49019	Sterimol/L: 16.2855

Surface and Volume Properties
Accessible surface: 502.972	Positive charged surface: 271.173	Negative charged surface: 231.8	Volume: 250.25
Hydrophobic surface: 271.752	Hydrophilic surface: 231.22

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01527020
ENAMINE-ZINC03885126