MMsINC Database Search


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MMsINC code: MMs00065363

Type: Neutral
Formula: C₁₂H₁₄N₂OS

SMILES:

S1C(CC)C(=O)N=C1Nc1cc(ccc1)C

InChI:

InChI=1/C12H14N2OS/c1-3-10-11(15)14-12(16-10)13-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3,(H,13,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8965 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -4.26863	SlogP: 2.81492	Reactive groups: 0

Topological Properties
Globularity: 0.0378773	Sterimol/B1: 2.6744	Sterimol/B2: 2.80064	Sterimol/B3: 3.40246
Sterimol/B4: 5.22093	Sterimol/L: 14.6994

Surface and Volume Properties
Accessible surface: 457.394	Positive charged surface: 265.861	Negative charged surface: 191.534	Volume: 224.375
Hydrophobic surface: 319.488	Hydrophilic surface: 137.906

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.