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MMsINC code: MMs01435638

Type: Neutral
Formula: C₂₂H₁₇N₄O₃S+

SMILES:

S1C=Cn2cc([nH+]c12)-c1ccc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C22H16N4O3S/c27-19(9-10-26-20(28)16-3-1-2-4-17(16)21(26)29)23-15-7-5-14(6-8-15)18-13-25-11-12-30-22(25)24-18/h1-8,11-13H,9-10H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4899 kcal/mol

Physical Properties
Molecular Weight: 417.469 g/mol	logS: -5.89769	SlogP: 3.1279	Reactive groups: 0

Topological Properties
Globularity: 0.0223781	Sterimol/B1: 3.06405	Sterimol/B2: 3.07774	Sterimol/B3: 4.339
Sterimol/B4: 5.02713	Sterimol/L: 23.9041

Surface and Volume Properties
Accessible surface: 687.327	Positive charged surface: 397.323	Negative charged surface: 290.004	Volume: 376.875
Hydrophobic surface: 487.17	Hydrophilic surface: 200.157

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

MMs01435639
ENAMINE-ZINC03427806