MMsINC Database Search


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MMsINC code: MMs00973050

Type: Ionized
Formula: C₁₇H₂₄N₅O₃S+

SMILES:

S(=O)(=O)(N(CC(=O)N1CC[NH+](CC1)Cc1ccccc1)C)c1nc[nH]c1

InChI:

InChI=1/C17H23N5O3S/c1-20(26(24,25)16-11-18-14-19-16)13-17(23)22-9-7-21(8-10-22)12-15-5-3-2-4-6-15/h2-6,11,14H,7-10,12-13H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1323 kcal/mol

Physical Properties
Molecular Weight: 378.477 g/mol	logS: -2.07074	SlogP: -0.7761	Reactive groups: 0

Topological Properties
Globularity: 0.0617668	Sterimol/B1: 2.66011	Sterimol/B2: 3.40833	Sterimol/B3: 5.34388
Sterimol/B4: 6.9525	Sterimol/L: 17.0672

Surface and Volume Properties
Accessible surface: 644.349	Positive charged surface: 452.798	Negative charged surface: 191.551	Volume: 351.625
Hydrophobic surface: 472.508	Hydrophilic surface: 171.841

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs00973049
CHEMDIV-ZINC04955515