MMsINC Database Search


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MMsINC code: MMs02769257

Type: Neutral
Formula: C₁₄H₂₀N₂S

SMILES:

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

InChI:

InChI=1/C14H20N2S/c1-10-5-7-12(8-6-10)15-13-16-14(3,4)9-11(2)17-13/h5-8,11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4234 kcal/mol

Physical Properties
Molecular Weight: 248.394 g/mol	logS: -4.53574	SlogP: 4.06692	Reactive groups: 0

Topological Properties
Globularity: 0.0832285	Sterimol/B1: 3.51851	Sterimol/B2: 3.64223	Sterimol/B3: 4.27399
Sterimol/B4: 4.63125	Sterimol/L: 14.2137

Surface and Volume Properties
Accessible surface: 493.619	Positive charged surface: 325.707	Negative charged surface: 167.912	Volume: 257
Hydrophobic surface: 387.96	Hydrophilic surface: 105.659

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