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ENAMINE-ZINC03568027

MMsINC code: MMs01512636

Type: Neutral
Formula: C₂₁H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C)\C=C\c1ccccc1

InChI:

InChI=1/C21H25N3O3S/c1-18-7-9-20(10-8-18)22-21(25)17-23-12-14-24(15-13-23)28(26,27)16-11-19-5-3-2-4-6-19/h2-11,16H,12-15,17H2,1H3,(H,22,25)/p+1/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5066 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -4.00774	SlogP: 1.13472	Reactive groups: 0

Topological Properties
Globularity: 0.0600008	Sterimol/B1: 3.34559	Sterimol/B2: 4.57305	Sterimol/B3: 5.91091
Sterimol/B4: 6.60211	Sterimol/L: 18.4887

Surface and Volume Properties
Accessible surface: 691.869	Positive charged surface: 426.031	Negative charged surface: 265.838	Volume: 386
Hydrophobic surface: 568.361	Hydrophilic surface: 123.508

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

MMs01512637
ENAMINE-ZINC03568027