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ENAMINE-ZINC06587055

MMsINC code: MMs01678833

Type: Neutral
Formula: C₂₃H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NCC(C)c1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C23H29N3O3S/c1-20(22-10-6-3-7-11-22)18-24-23(27)19-25-13-15-26(16-14-25)30(28,29)17-12-21-8-4-2-5-9-21/h2-12,17,20H,13-16,18-19H2,1H3,(H,24,27)/p+1/b17-12+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8686 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.577 g/mol	logS: -3.7411	SlogP: 1.1075	Reactive groups: 0

Topological Properties
Globularity: 0.0630426	Sterimol/B1: 2.70108	Sterimol/B2: 4.24459	Sterimol/B3: 5.00271
Sterimol/B4: 7.77846	Sterimol/L: 19.7445

Surface and Volume Properties
Accessible surface: 739.58	Positive charged surface: 466.94	Negative charged surface: 272.641	Volume: 426.125
Hydrophobic surface: 602.478	Hydrophilic surface: 137.102

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

MMs01678834
ENAMINE-ZINC06587055