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MMsINC code: MMs01211490

Type: Ionized
Formula: C₂₁H₃₀N₅OS+

SMILES:

S(Cc1ccc(cc1)C(=O)NCC)c1nc(cc(n1)N1CC[NH+](CC1)C)CC

InChI:

InChI=1/C21H29N5OS/c1-4-18-14-19(26-12-10-25(3)11-13-26)24-21(23-18)28-15-16-6-8-17(9-7-16)20(27)22-5-2/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4342 kcal/mol

Physical Properties
Molecular Weight: 400.571 g/mol	logS: -4.92829	SlogP: 1.68207	Reactive groups: 0

Topological Properties
Globularity: 0.048936	Sterimol/B1: 2.01216	Sterimol/B2: 2.52863	Sterimol/B3: 5.53407
Sterimol/B4: 10.8709	Sterimol/L: 19.6196

Surface and Volume Properties
Accessible surface: 745.654	Positive charged surface: 563.738	Negative charged surface: 181.916	Volume: 405.5
Hydrophobic surface: 536.929	Hydrophilic surface: 208.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01211489
COMGENEX-ZINC06802066