MMsINC Database Search


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MMsINC code: MMs00100592

Type: Neutral
Formula: C₁₃H₁₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H13N3O3S/c1-10(17)15-11-4-6-13(7-5-11)20(18,19)16-12-3-2-8-14-9-12/h2-9,16H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8899 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -1.99803	SlogP: 1.8408	Reactive groups: 0

Topological Properties
Globularity: 0.123643	Sterimol/B1: 3.76636	Sterimol/B2: 3.92612	Sterimol/B3: 4.08796
Sterimol/B4: 6.4048	Sterimol/L: 13.5461

Surface and Volume Properties
Accessible surface: 496.337	Positive charged surface: 293.483	Negative charged surface: 202.854	Volume: 253.125
Hydrophobic surface: 348.364	Hydrophilic surface: 147.973

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.