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IBS-ZINC04483022

MMsINC code: MMs01886582

Type: Ionized
Formula: C₁₉H₂₄N₅O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N\N=C/c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N5O3S/c1-16-4-6-18(7-5-16)28(26,27)24-11-9-23(10-12-24)15-19(25)22-21-14-17-3-2-8-20-13-17/h2-8,13-14H,9-12,15H2,1H3,(H,22,25)/p+1/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.11 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.499 g/mol	logS: -2.71627	SlogP: -0.57048	Reactive groups: 0

Topological Properties
Globularity: 0.0602781	Sterimol/B1: 2.36574	Sterimol/B2: 3.68396	Sterimol/B3: 4.36296
Sterimol/B4: 7.66906	Sterimol/L: 20.239

Surface and Volume Properties
Accessible surface: 683.43	Positive charged surface: 457.661	Negative charged surface: 225.769	Volume: 377
Hydrophobic surface: 508.891	Hydrophilic surface: 174.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01886581
IBS-ZINC04483022