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MMsINC code: MMs03049713

Type: Ionized
Formula: C₂₀H₃₀N₂O₂S+2

SMILES:

s1cccc1C1[NH2+]CCc2c1cc(OCC[NH+](CC)CC)c(OC)c2

InChI:

InChI=1/C20H28N2O2S/c1-4-22(5-2)10-11-24-18-14-16-15(13-17(18)23-3)8-9-21-20(16)19-7-6-12-25-19/h6-7,12-14,20-21H,4-5,8-11H2,1-3H3/p+2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9802 kcal/mol

Physical Properties
Molecular Weight: 362.538 g/mol	logS: -3.48811	SlogP: 1.36457	Reactive groups: 0

Topological Properties
Globularity: 0.0890488	Sterimol/B1: 2.56456	Sterimol/B2: 4.71872	Sterimol/B3: 6.06112
Sterimol/B4: 8.16608	Sterimol/L: 15.8762

Surface and Volume Properties
Accessible surface: 663.516	Positive charged surface: 505.43	Negative charged surface: 158.087	Volume: 375.375
Hydrophobic surface: 564.106	Hydrophilic surface: 99.41

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03049712
PUBCHEM-ZINC03702924