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MMsINC code: MMs01423661

Type: Neutral
Formula: C₂₁H₂₇N₄O₃S+

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc([nH+]c1)N1CCN(CC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H26N4O3S/c1-17(26)18-4-6-19(7-5-18)23-12-14-24(15-13-23)21-9-8-20(16-22-21)29(27,28)25-10-2-3-11-25/h4-9,16H,2-3,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3067 kcal/mol

Physical Properties
Molecular Weight: 415.538 g/mol	logS: -2.98982	SlogP: 1.8144	Reactive groups: 0

Topological Properties
Globularity: 0.0515374	Sterimol/B1: 3.2065	Sterimol/B2: 3.62806	Sterimol/B3: 4.03076
Sterimol/B4: 5.99229	Sterimol/L: 20.3552

Surface and Volume Properties
Accessible surface: 689.794	Positive charged surface: 480.109	Negative charged surface: 209.684	Volume: 392.5
Hydrophobic surface: 524.166	Hydrophilic surface: 165.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01423662
ENAMINE-ZINC03407401