MMsINC Database Search


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MMsINC code: MMs02632461

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S

SMILES:

S(=O)(=O)(\C(=C/Nc1ncccc1)\C#N)C(C)(C)C

InChI:

InChI=1/C12H15N3O2S/c1-12(2,3)18(16,17)10(8-13)9-15-11-6-4-5-7-14-11/h4-7,9H,1-3H3,(H,14,15)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1386 kcal/mol

Physical Properties
Molecular Weight: 265.337 g/mol	logS: -2.04275	SlogP: 2.07178	Reactive groups: 0

Topological Properties
Globularity: 0.0703707	Sterimol/B1: 3.30371	Sterimol/B2: 4.03541	Sterimol/B3: 4.60405
Sterimol/B4: 5.07393	Sterimol/L: 14.3837

Surface and Volume Properties
Accessible surface: 475.664	Positive charged surface: 257.128	Negative charged surface: 218.536	Volume: 245.625
Hydrophobic surface: 277.232	Hydrophilic surface: 198.432

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.