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MMsINC code: MMs00857764

Type: Ionized
Formula: C₂₅H₂₉N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C25H28N2O2S/c1-2-21-13-15-24(16-14-21)30(28,29)27-19-17-26(18-20-27)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25H,2,17-20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8199 kcal/mol

Physical Properties
Molecular Weight: 421.585 g/mol	logS: -5.84572	SlogP: 3.02327	Reactive groups: 0

Topological Properties
Globularity: 0.358047	Sterimol/B1: 2.53115	Sterimol/B2: 5.8997	Sterimol/B3: 6.01477
Sterimol/B4: 8.3192	Sterimol/L: 14.6125

Surface and Volume Properties
Accessible surface: 692.176	Positive charged surface: 427.719	Negative charged surface: 264.457	Volume: 423.25
Hydrophobic surface: 600.1	Hydrophilic surface: 92.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00857763
CHEMDIV-ZINC00710230