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MMsINC code: MMs03210568

Type: Ionized
Formula: C₂₂H₃₀N₃S₂+

SMILES:

S1c2cc(ccc2N(c2c1cccc2)CCC[NH+]1CCN(CC1)C)CCS

InChI:

InChI=1/C22H29N3S2/c1-23-12-14-24(15-13-23)10-4-11-25-19-5-2-3-6-21(19)27-22-17-18(9-16-26)7-8-20(22)25/h2-3,5-8,17,26H,4,9-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.962 kcal/mol

Physical Properties
Molecular Weight: 400.635 g/mol	logS: -4.88569	SlogP: 2.98197	Reactive groups: 1

Topological Properties
Globularity: 0.0643194	Sterimol/B1: 2.26787	Sterimol/B2: 4.08264	Sterimol/B3: 4.82557
Sterimol/B4: 9.96222	Sterimol/L: 19.1513

Surface and Volume Properties
Accessible surface: 697.456	Positive charged surface: 498.828	Negative charged surface: 198.629	Volume: 407.5
Hydrophobic surface: 575.537	Hydrophilic surface: 121.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03210567
PUBCHEM-ZINC05138566