MMsINC Database Search


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MMsINC code: MMs01589704

Type: Neutral
Formula: C₁₃H₁₁N₃O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1)C#N

InChI:

InChI=1/C13H11N3O2S/c14-8-11-3-1-5-13(7-11)19(17,18)16-10-12-4-2-6-15-9-12/h1-7,9,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.882 kcal/mol

Physical Properties
Molecular Weight: 273.316 g/mol	logS: -2.08355	SlogP: 1.69818	Reactive groups: 0

Topological Properties
Globularity: 0.118259	Sterimol/B1: 2.47666	Sterimol/B2: 3.93312	Sterimol/B3: 5.42458
Sterimol/B4: 6.16078	Sterimol/L: 14.8555

Surface and Volume Properties
Accessible surface: 486.407	Positive charged surface: 266.074	Negative charged surface: 220.333	Volume: 245.375
Hydrophobic surface: 308.738	Hydrophilic surface: 177.669

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.