MMsINC Database Search


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MMsINC code: MMs02672545

Type: Neutral
Formula: C₂₂H₂₂N₂S

SMILES:

S=C(Nc1ccc(cc1)C)NC(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2S/c1-17-12-14-20(15-13-17)23-22(25)24-21(19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3,(H2,23,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.524 kcal/mol

Physical Properties
Molecular Weight: 346.498 g/mol	logS: -6.71602	SlogP: 5.36089	Reactive groups: 0

Topological Properties
Globularity: 0.139386	Sterimol/B1: 2.99972	Sterimol/B2: 4.64445	Sterimol/B3: 7.01058
Sterimol/B4: 7.2442	Sterimol/L: 14.33

Surface and Volume Properties
Accessible surface: 633.973	Positive charged surface: 354.393	Negative charged surface: 279.58	Volume: 355
Hydrophobic surface: 577.237	Hydrophilic surface: 56.736

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.