MMsINC Database Search


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MMsINC code: MMs00489509

Type: Neutral
Formula: C₁₂H₁₄N₂OS

SMILES:

S1C(CC)C(=O)N=C1Nc1ccc(cc1)C

InChI:

InChI=1/C12H14N2OS/c1-3-10-11(15)14-12(16-10)13-9-6-4-8(2)5-7-9/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)=35.8956 kcal/mol

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

Topological Properties
Globularity: 0.0338009	Sterimol/B1: 2.78572	Sterimol/B2: 3.29107	Sterimol/B3: 3.83431
Sterimol/B4: 4.59353	Sterimol/L: 15.1129

Surface and Volume Properties
Accessible surface: 459.212	Positive charged surface: 270.034	Negative charged surface: 189.178	Volume: 226.5
Hydrophobic surface: 320.928	Hydrophilic surface: 138.284

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.