MMsINC Database Search


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MMsINC code: MMs00669564

Type: Neutral
Formula: C₂₃H₂₁N₃OS

SMILES:

S1c2c(N(c3c1cccc3)C(=O)N1CCN(CC1)c1ccccc1)cccc2

InChI:

InChI=1/C23H21N3OS/c27-23(25-16-14-24(15-17-25)18-8-2-1-3-9-18)26-19-10-4-6-12-21(19)28-22-13-7-5-11-20(22)26/h1-13H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=265.48 kcal/mol

Physical Properties
Molecular Weight: 387.507 g/mol	logS: -5.51471	SlogP: 5.2315	Reactive groups: 0

Topological Properties
Globularity: 0.128941	Sterimol/B1: 2.74212	Sterimol/B2: 4.75135	Sterimol/B3: 5.69081
Sterimol/B4: 7.10201	Sterimol/L: 16.4367

Surface and Volume Properties
Accessible surface: 607.844	Positive charged surface: 352.284	Negative charged surface: 255.561	Volume: 363
Hydrophobic surface: 541.317	Hydrophilic surface: 66.527

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: 0

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Ions/Tautomers related molecules: no related molecules available.