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MMsINC code: MMs01725178

Type: Tautomer
Formula: C₂₂H₃₁N₃S₂+2

SMILES:

S1c2c(N(c3c1cccc3)CCC[NH+]1CC[NH+](CC1)C)cc(SCC)cc2

InChI:

InChI=1/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.668 kcal/mol

Physical Properties
Molecular Weight: 401.643 g/mol	logS: -5.18642	SlogP: 2.2046	Reactive groups: 0

Topological Properties
Globularity: 0.080532	Sterimol/B1: 2.12536	Sterimol/B2: 3.18986	Sterimol/B3: 3.98384
Sterimol/B4: 13.6325	Sterimol/L: 16.2607

Surface and Volume Properties
Accessible surface: 710.45	Positive charged surface: 517.801	Negative charged surface: 192.65	Volume: 413
Hydrophobic surface: 543.772	Hydrophilic surface: 166.678

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

MMs01725177
FDA-ZINC00538442