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MMsINC code: MMs01037107

Type: Ionized
Formula: C₂₅H₂₇N₂O₂S+

SMILES:

S(=O)(=O)(NCC([NH+]1CCC(=CC1)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N2O2S/c28-30(29,24-14-8-3-9-15-24)26-20-25(23-12-6-2-7-13-23)27-18-16-22(17-19-27)21-10-4-1-5-11-21/h1-16,25-26H,17-20H2/p+1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3761 kcal/mol

Physical Properties
Molecular Weight: 419.569 g/mol	logS: -5.17833	SlogP: 3.1739	Reactive groups: 0

Topological Properties
Globularity: 0.215531	Sterimol/B1: 3.08523	Sterimol/B2: 4.35859	Sterimol/B3: 4.62352
Sterimol/B4: 8.2165	Sterimol/L: 15.9734

Surface and Volume Properties
Accessible surface: 645.066	Positive charged surface: 379.46	Negative charged surface: 265.605	Volume: 419.5
Hydrophobic surface: 552.223	Hydrophilic surface: 92.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01037106
CHEMDIV-ZINC06809524