MMsINC Database Search


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MMsINC code: MMs00604393

Type: Neutral
Formula: C₂₂H₂₄N₂S

SMILES:

S=C(N1CCC(CC1)C)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C22H24N2S/c1-17-11-13-23(14-12-17)22(25)20-16-24(15-18-7-3-2-4-8-18)21-10-6-5-9-19(20)21/h2-10,16-17H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1976 kcal/mol

Physical Properties
Molecular Weight: 348.514 g/mol	logS: -6.1181	SlogP: 5.3634	Reactive groups: 0

Topological Properties
Globularity: 0.199738	Sterimol/B1: 2.28831	Sterimol/B2: 4.55843	Sterimol/B3: 6.7322
Sterimol/B4: 7.63489	Sterimol/L: 14.3143

Surface and Volume Properties
Accessible surface: 614.722	Positive charged surface: 369.516	Negative charged surface: 242.247	Volume: 359.25
Hydrophobic surface: 516.652	Hydrophilic surface: 98.07

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.