MMsINC Database Search


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MMsINC code: MMs02131088

Type: Neutral
Formula: C₂₁H₂₀N₂S

SMILES:

S=C(Nc1ccccc1)NC(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2S/c24-21(22-19-14-8-3-9-15-19)23-20(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-15,20H,16H2,(H2,22,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.057 kcal/mol

Physical Properties
Molecular Weight: 332.471 g/mol	logS: -6.2421	SlogP: 5.05247	Reactive groups: 0

Topological Properties
Globularity: 0.153191	Sterimol/B1: 2.53325	Sterimol/B2: 3.39915	Sterimol/B3: 4.12522
Sterimol/B4: 11.6714	Sterimol/L: 13.3681

Surface and Volume Properties
Accessible surface: 607.783	Positive charged surface: 331.156	Negative charged surface: 276.626	Volume: 337.625
Hydrophobic surface: 550.478	Hydrophilic surface: 57.305

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.