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MMsINC code: MMs00170405

Type: Neutral
Formula: C₂₉H₂₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C29H28N2O2S/c32-34(33,28-18-16-25(17-19-28)24-10-4-1-5-11-24)31-22-20-30(21-23-31)29(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,29H,20-23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.531 kcal/mol

Physical Properties
Molecular Weight: 468.621 g/mol	logS: -7.30735	SlogP: 5.545	Reactive groups: 0

Topological Properties
Globularity: 0.22243	Sterimol/B1: 3.71895	Sterimol/B2: 5.05231	Sterimol/B3: 5.98261
Sterimol/B4: 8.42198	Sterimol/L: 17.0692

Surface and Volume Properties
Accessible surface: 748.692	Positive charged surface: 405.397	Negative charged surface: 332.224	Volume: 457
Hydrophobic surface: 692.509	Hydrophilic surface: 56.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00170406
ASINEX-ZINC00801532