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IFLAB-ZINC04087187

MMsINC code: MMs02015008

Type: Ionized
Formula: C₂₃H₂₆N₃O₂S+

SMILES:

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

InChI:

InChI=1/C23H25N3O2S/c1-14(2)26-11-10-18-19(13-26)29-23(21(18)22(24)28)25-20(27)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,14H,10-13H2,1-2H3,(H2,24,28)(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3781 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.546 g/mol	logS: -6.34962	SlogP: 2.79714	Reactive groups: 0

Topological Properties
Globularity: 0.110684	Sterimol/B1: 3.52571	Sterimol/B2: 3.79	Sterimol/B3: 5.35814
Sterimol/B4: 7.8742	Sterimol/L: 16.5643

Surface and Volume Properties
Accessible surface: 664.267	Positive charged surface: 424.126	Negative charged surface: 233.925	Volume: 400.375
Hydrophobic surface: 501.184	Hydrophilic surface: 163.083

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:

MMs02015007
IFLAB-ZINC04087187