MMsINC Database Search


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MMsINC code: MMs02307134

Type: Neutral
Formula: C₇H₈N₂S

SMILES:

s1c(CC#N)c(nc1C)C

InChI:

InChI=1/C7H8N2S/c1-5-7(3-4-8)10-6(2)9-5/h3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4042 kcal/mol

Physical Properties
Molecular Weight: 152.221 g/mol	logS: -1.12551	SlogP: 1.82599	Reactive groups: 0

Topological Properties
Globularity: 0.101429	Sterimol/B1: 2.22669	Sterimol/B2: 2.72656	Sterimol/B3: 3.66554
Sterimol/B4: 5.62751	Sterimol/L: 10.3126

Surface and Volume Properties
Accessible surface: 344.829	Positive charged surface: 191.131	Negative charged surface: 153.698	Volume: 147.375
Hydrophobic surface: 248.919	Hydrophilic surface: 95.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.