MMsINC Database Search


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MMsINC code: MMs00111182

Type: Neutral
Formula: C₁₇H₂₀N₂S

SMILES:

S=C(NCc1ccccc1)NC(Cc1ccccc1)C

InChI:

InChI=1/C17H20N2S/c1-14(12-15-8-4-2-5-9-15)19-17(20)18-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H2,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6846 kcal/mol

Physical Properties
Molecular Weight: 284.427 g/mol	logS: -4.74545	SlogP: 3.54827	Reactive groups: 1

Topological Properties
Globularity: 0.0796489	Sterimol/B1: 1.969	Sterimol/B2: 3.25091	Sterimol/B3: 4.64945
Sterimol/B4: 8.88363	Sterimol/L: 14.6564

Surface and Volume Properties
Accessible surface: 560.515	Positive charged surface: 318.506	Negative charged surface: 242.008	Volume: 297.625
Hydrophobic surface: 465.946	Hydrophilic surface: 94.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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.