MMsINC Database Search


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MMsINC code: MMs00716613

Type: Neutral
Formula: C₁₁H₁₁N₃OS

SMILES:

S=C(Nc1ccccc1C)C(C(=O)N)C#N

InChI:

InChI=1/C11H11N3OS/c1-7-4-2-3-5-9(7)14-11(16)8(6-12)10(13)15/h2-5,8H,1H3,(H2,13,15)(H,14,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1579 kcal/mol

Physical Properties
Molecular Weight: 233.295 g/mol	logS: -3.39481	SlogP: 1.3594	Reactive groups: 0

Topological Properties
Globularity: 0.106075	Sterimol/B1: 2.00963	Sterimol/B2: 3.64777	Sterimol/B3: 3.99251
Sterimol/B4: 6.63889	Sterimol/L: 12.3703

Surface and Volume Properties
Accessible surface: 439.372	Positive charged surface: 227.786	Negative charged surface: 211.586	Volume: 214.5
Hydrophobic surface: 225.186	Hydrophilic surface: 214.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.