MMsINC Database Search


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MMsINC code: MMs00608851

Type: Neutral
Formula: C₁₆H₁₈N₂S

SMILES:

S=C(Nc1ccc(cc1)C)NCCc1ccccc1

InChI:

InChI=1/C16H18N2S/c1-13-7-9-15(10-8-13)18-16(19)17-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0271 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -4.94812	SlogP: 3.52409	Reactive groups: 0

Topological Properties
Globularity: 0.0398599	Sterimol/B1: 2.78999	Sterimol/B2: 3.32109	Sterimol/B3: 3.89175
Sterimol/B4: 5.03064	Sterimol/L: 17.8726

Surface and Volume Properties
Accessible surface: 541.315	Positive charged surface: 315.563	Negative charged surface: 225.752	Volume: 279.625
Hydrophobic surface: 452.143	Hydrophilic surface: 89.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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.