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ENAMINE-ZINC06882023

MMsINC code: MMs01710549

Type: Ionized
Formula: C₂₃H₃₂N₃O₂S+

SMILES:

S(CCC(NC(=O)c1cc(ccc1)C)C(=O)NCc1ccccc1C[NH+](C)C)C

InChI:

InChI=1/C23H31N3O2S/c1-17-8-7-11-18(14-17)22(27)25-21(12-13-29-4)23(28)24-15-19-9-5-6-10-20(19)16-26(2)3/h5-11,14,21H,12-13,15-16H2,1-4H3,(H,24,28)(H,25,27)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1659 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.594 g/mol	logS: -4.98611	SlogP: 2.34022	Reactive groups: 0

Topological Properties
Globularity: 0.108025	Sterimol/B1: 4.10196	Sterimol/B2: 4.9409	Sterimol/B3: 5.01592
Sterimol/B4: 7.88477	Sterimol/L: 18.0199

Surface and Volume Properties
Accessible surface: 730.775	Positive charged surface: 495.651	Negative charged surface: 235.124	Volume: 428.25
Hydrophobic surface: 589.865	Hydrophilic surface: 140.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01710548
ENAMINE-ZINC06882023