MMsINC Database Search


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MMsINC code: MMs00133000

Type: Neutral
Formula: C₁₂H₁₁N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nc(N)c(cn1)C#N

InChI:

InChI=1/C12H11N5O2S/c13-4-8-5-16-12(17-11(8)14)20-7-10(18)15-6-9-2-1-3-19-9/h1-3,5H,6-7H2,(H,15,18)(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7463 kcal/mol

Physical Properties
Molecular Weight: 289.319 g/mol	logS: -3.98599	SlogP: 1.19838	Reactive groups: 0

Topological Properties
Globularity: 0.0211318	Sterimol/B1: 2.98879	Sterimol/B2: 3.35149	Sterimol/B3: 3.50013
Sterimol/B4: 5.39514	Sterimol/L: 17.4239

Surface and Volume Properties
Accessible surface: 534.212	Positive charged surface: 306.547	Negative charged surface: 227.665	Volume: 254
Hydrophobic surface: 259.283	Hydrophilic surface: 274.929

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.