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MMsINC code: MMs00926457

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N1CCc2c1cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C23H23N3O3S/c27-23(26-16-12-17-5-1-2-8-20(17)26)19-10-14-25(15-11-19)30(28,29)21-9-3-6-18-7-4-13-24-22(18)21/h1-9,13,19H,10-12,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4182 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -4.27015	SlogP: 3.22477	Reactive groups: 0

Topological Properties
Globularity: 0.0876284	Sterimol/B1: 4.45996	Sterimol/B2: 4.58044	Sterimol/B3: 4.83658
Sterimol/B4: 4.93864	Sterimol/L: 19.0916

Surface and Volume Properties
Accessible surface: 651.093	Positive charged surface: 401.918	Negative charged surface: 244.215	Volume: 389.5
Hydrophobic surface: 572.396	Hydrophilic surface: 78.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.