MMsINC Database Search


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MMsINC code: MMs02769258

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4034 kcal/mol

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

Topological Properties
Globularity: 0.0754494	Sterimol/B1: 3.25326	Sterimol/B2: 3.51023	Sterimol/B3: 4.40895
Sterimol/B4: 4.80063	Sterimol/L: 14.2528

Surface and Volume Properties
Accessible surface: 493.157	Positive charged surface: 325.434	Negative charged surface: 167.723	Volume: 256.625
Hydrophobic surface: 387.253	Hydrophilic surface: 105.904

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.