MMsINC Database Search


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MMsINC code: MMs03883482

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

s1c(ccc1C(=O)Nc1ccc(cc1C)C)-c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C23H23N3OS/c1-4-13-26-19-8-6-5-7-18(19)24-22(26)20-11-12-21(28-20)23(27)25-17-10-9-15(2)14-16(17)3/h5-12,14H,4,13H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0881 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -7.29308	SlogP: 6.31034	Reactive groups: 0

Topological Properties
Globularity: 0.0392437	Sterimol/B1: 2.29396	Sterimol/B2: 2.53432	Sterimol/B3: 5.57534
Sterimol/B4: 8.35303	Sterimol/L: 20.5442

Surface and Volume Properties
Accessible surface: 679.3	Positive charged surface: 395.092	Negative charged surface: 284.208	Volume: 383.5
Hydrophobic surface: 603.956	Hydrophilic surface: 75.344

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