MMsINC Database Search


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MMsINC code: MMs01289706

Type: Neutral
Formula: C₁₂H₁₄N₂OS

SMILES:

S1C(CN=C1NC(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C12H14N2OS/c1-8-4-3-5-10(6-8)11(15)14-12-13-7-9(2)16-12/h3-6,9H,7H2,1-2H3,(H,13,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2748 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -4.0109	SlogP: 2.21612	Reactive groups: 0

Topological Properties
Globularity: 0.02249	Sterimol/B1: 2.39415	Sterimol/B2: 2.97187	Sterimol/B3: 3.05196
Sterimol/B4: 5.87291	Sterimol/L: 15.2798

Surface and Volume Properties
Accessible surface: 464.284	Positive charged surface: 280.016	Negative charged surface: 184.267	Volume: 227.25
Hydrophobic surface: 341.761	Hydrophilic surface: 122.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.