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MMsINC code: MMs01475818

Type: Neutral
Formula: C₂₀H₂₂N₃O₃S+

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1[nH+]c2c(n1CCOC)cccc2

InChI:

InChI=1/C20H21N3O3S/c1-14(24)15-7-9-16(10-8-15)21-19(25)13-27-20-22-17-5-3-4-6-18(17)23(20)11-12-26-2/h3-10H,11-13H2,1-2H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0811 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -5.74868	SlogP: 3.3016	Reactive groups: 0

Topological Properties
Globularity: 0.0234522	Sterimol/B1: 2.73912	Sterimol/B2: 3.53152	Sterimol/B3: 6.00216
Sterimol/B4: 6.46358	Sterimol/L: 20.3732

Surface and Volume Properties
Accessible surface: 678.652	Positive charged surface: 434.997	Negative charged surface: 243.655	Volume: 367.5
Hydrophobic surface: 512.199	Hydrophilic surface: 166.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01475819
ENAMINE-ZINC03499269