MMsINC Database Search


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MMsINC code: MMs01401478

Type: Neutral
Formula: C₂₂H₂₄N₂OS

SMILES:

S(CC(=O)NC(CCc1ccccc1)C)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C22H24N2OS/c1-16-14-22(24-20-11-7-6-10-19(16)20)26-15-21(25)23-17(2)12-13-18-8-4-3-5-9-18/h3-11,14,17H,12-13,15H2,1-2H3,(H,23,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0597 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -6.31092	SlogP: 4.77279	Reactive groups: 0

Topological Properties
Globularity: 0.0428246	Sterimol/B1: 2.3428	Sterimol/B2: 4.09805	Sterimol/B3: 5.38221
Sterimol/B4: 6.57208	Sterimol/L: 19.1001

Surface and Volume Properties
Accessible surface: 679.197	Positive charged surface: 395.549	Negative charged surface: 278.338	Volume: 369.5
Hydrophobic surface: 572.869	Hydrophilic surface: 106.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.