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MMsINC code: MMs02730975

Type: Ionized
Formula: C₂₁H₂₈N₂O₂S+2

SMILES:

S1c2c(cc(OC)cc2)C([NH+]2CC[NH+](CC2)CCO)Cc2c1cccc2

InChI:

InChI=1/C21H26N2O2S/c1-25-17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)26-21)23-10-8-22(9-11-23)12-13-24/h2-7,15,19,24H,8-14H2,1H3/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.172 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -4.13125	SlogP: 0.31477	Reactive groups: 0

Topological Properties
Globularity: 0.134051	Sterimol/B1: 2.24015	Sterimol/B2: 3.22151	Sterimol/B3: 5.20521
Sterimol/B4: 11.0832	Sterimol/L: 15.771

Surface and Volume Properties
Accessible surface: 640.648	Positive charged surface: 477.553	Negative charged surface: 163.096	Volume: 373.375
Hydrophobic surface: 527.782	Hydrophilic surface: 112.866

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

MMs02730974
PUBCHEM-ZINC00702035