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ENAMINE-ZINC06636739

MMsINC code: MMs01688155

Type: Neutral
Formula: C₂₃H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NCCCc1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C23H29N3O3S/c27-23(24-14-7-12-21-8-3-1-4-9-21)20-25-15-17-26(18-16-25)30(28,29)19-13-22-10-5-2-6-11-22/h1-6,8-11,13,19H,7,12,14-18,20H2,(H,24,27)/p+1/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6033 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.577 g/mol	logS: -3.7411	SlogP: 0.93657	Reactive groups: 0

Topological Properties
Globularity: 0.0533202	Sterimol/B1: 2.96747	Sterimol/B2: 4.40829	Sterimol/B3: 5.62958
Sterimol/B4: 7.25138	Sterimol/L: 19.6296

Surface and Volume Properties
Accessible surface: 749.495	Positive charged surface: 478.097	Negative charged surface: 271.398	Volume: 426
Hydrophobic surface: 619.122	Hydrophilic surface: 130.373

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

MMs01688156
ENAMINE-ZINC06636739