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MMsINC code: MMs01560296

Type: Neutral
Formula: C₂₀H₂₉N₄O₃S+

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)C[NH+](CCc2ncccc2)C)ccc1

InChI:

InChI=1/C20H28N4O3S/c1-4-24(5-2)28(26,27)19-11-8-10-18(15-19)22-20(25)16-23(3)14-12-17-9-6-7-13-21-17/h6-11,13,15H,4-5,12,14,16H2,1-3H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9925 kcal/mol

Physical Properties
Molecular Weight: 405.543 g/mol	logS: -2.7526	SlogP: 0.80797	Reactive groups: 0

Topological Properties
Globularity: 0.0403914	Sterimol/B1: 3.62106	Sterimol/B2: 4.11055	Sterimol/B3: 4.66593
Sterimol/B4: 5.39351	Sterimol/L: 21.8042

Surface and Volume Properties
Accessible surface: 713.149	Positive charged surface: 489.67	Negative charged surface: 223.479	Volume: 401.375
Hydrophobic surface: 544.032	Hydrophilic surface: 169.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs01560297
ENAMINE-ZINC04868446