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MMsINC code: MMs01697442

Type: Neutral
Formula: C₁₈H₂₃N₄O₃S+

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C[NH2+]Cc1ncccc1)c1ccccc1

InChI:

InChI=1/C18H22N4O3S/c23-18(15-19-14-16-6-4-5-9-20-16)21-10-12-22(13-11-21)26(24,25)17-7-2-1-3-8-17/h1-9,19H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8685 kcal/mol

Physical Properties
Molecular Weight: 375.473 g/mol	logS: -1.91909	SlogP: -0.0555	Reactive groups: 0

Topological Properties
Globularity: 0.0879564	Sterimol/B1: 2.55054	Sterimol/B2: 3.59868	Sterimol/B3: 4.6212
Sterimol/B4: 7.69037	Sterimol/L: 17.799

Surface and Volume Properties
Accessible surface: 631.659	Positive charged surface: 424.202	Negative charged surface: 207.456	Volume: 352.375
Hydrophobic surface: 504.781	Hydrophilic surface: 126.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01697443
ENAMINE-ZINC06787579