MMsINC Database Search


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MMsINC code: MMs01307473

Type: Neutral
Formula: C₁₄H₁₈N₂S

SMILES:

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

InChI:

InChI=1/C14H18N2S/c1-10-5-7-12(8-6-10)15-13-16-14(3,4)9-11(2)17-13/h5-9H,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4317 kcal/mol

Physical Properties
Molecular Weight: 246.378 g/mol	logS: -3.98978	SlogP: 4.19212	Reactive groups: 0

Topological Properties
Globularity: 0.0906604	Sterimol/B1: 3.4766	Sterimol/B2: 3.5543	Sterimol/B3: 4.45385
Sterimol/B4: 4.4994	Sterimol/L: 14.335

Surface and Volume Properties
Accessible surface: 495.308	Positive charged surface: 316.243	Negative charged surface: 179.065	Volume: 254.375
Hydrophobic surface: 402.409	Hydrophilic surface: 92.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.