MMsINC Database Search


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MMsINC code: MMs02872507

Type: Neutral
Formula: C₁₉H₂₂N₂S

SMILES:

S=C(N(C(C)c1ccccc1)Cc1ccccc1)NCC=C

InChI:

InChI=1/C19H22N2S/c1-3-14-20-19(22)21(15-17-10-6-4-7-11-17)16(2)18-12-8-5-9-13-18/h3-13,16H,1,14-15H2,2H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.666 kcal/mol

Physical Properties
Molecular Weight: 310.465 g/mol	logS: -5.31116	SlogP: 4.6722	Reactive groups: 0

Topological Properties
Globularity: 0.300024	Sterimol/B1: 2.28917	Sterimol/B2: 4.41944	Sterimol/B3: 6.43702
Sterimol/B4: 6.63772	Sterimol/L: 14.1201

Surface and Volume Properties
Accessible surface: 542.613	Positive charged surface: 312.567	Negative charged surface: 230.046	Volume: 321.125
Hydrophobic surface: 412.784	Hydrophilic surface: 129.829

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.