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MMsINC code: MMs03466368

Type: Ionized
Formula: C₂₁H₂₉N₄O₂S+

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CC[NH+](CC)CC)c1ccc(cc1)C

InChI:

InChI=1/C21H28N4O2S/c1-5-25(6-2)14-13-21-22-19-15-17(9-12-20(19)24(21)4)23-28(26,27)18-10-7-16(3)8-11-18/h7-12,15,23H,5-6,13-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3618 kcal/mol

Physical Properties
Molecular Weight: 401.555 g/mol	logS: -4.22912	SlogP: 2.50889	Reactive groups: 0

Topological Properties
Globularity: 0.0975531	Sterimol/B1: 2.86796	Sterimol/B2: 4.21937	Sterimol/B3: 4.31798
Sterimol/B4: 8.21231	Sterimol/L: 17.4397

Surface and Volume Properties
Accessible surface: 704.214	Positive charged surface: 475.946	Negative charged surface: 228.268	Volume: 400.375
Hydrophobic surface: 546.609	Hydrophilic surface: 157.605

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:

MMs03466367
PUBCHEM-ZINC05966567