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ENAMINE-ZINC06639403

MMsINC code: MMs01688715

Type: Neutral
Formula: C₂₃H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(CCc1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C23H31N3O3S/c1-19-8-12-22(13-9-19)30(28,29)26-16-14-25(15-17-26)18-23(27)24-20(2)10-11-21-6-4-3-5-7-21/h3-9,12-13,20H,10-11,14-18H2,1-2H3,(H,24,27)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4984 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.593 g/mol	logS: -4.32562	SlogP: 1.02169	Reactive groups: 0

Topological Properties
Globularity: 0.108091	Sterimol/B1: 2.60639	Sterimol/B2: 2.68923	Sterimol/B3: 6.51772
Sterimol/B4: 8.07572	Sterimol/L: 18.8636

Surface and Volume Properties
Accessible surface: 739.052	Positive charged surface: 485.918	Negative charged surface: 253.134	Volume: 430.75
Hydrophobic surface: 606.17	Hydrophilic surface: 132.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01688716
ENAMINE-ZINC06639403