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IFLAB-ZINC04087184

MMsINC code: MMs02015006

Type: Ionized
Formula: C₂₂H₂₄N₃O₂S+

SMILES:

s1c2c(CC[NH+](C2)CC)c(C(=O)N)c1NC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H23N3O2S/c1-2-25-11-10-17-18(13-25)28-22(20(17)21(23)27)24-19(26)12-15-8-5-7-14-6-3-4-9-16(14)15/h3-9H,2,10-13H2,1H3,(H2,23,27)(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0601 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.519 g/mol	logS: -6.02241	SlogP: 2.40864	Reactive groups: 0

Topological Properties
Globularity: 0.122047	Sterimol/B1: 3.53116	Sterimol/B2: 4.20824	Sterimol/B3: 5.04016
Sterimol/B4: 7.83579	Sterimol/L: 15.7778

Surface and Volume Properties
Accessible surface: 648.128	Positive charged surface: 417.061	Negative charged surface: 223.579	Volume: 381.375
Hydrophobic surface: 492.234	Hydrophilic surface: 155.894

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

MMs02015005
IFLAB-ZINC04087184