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MMsINC code: MMs01735555

Type: Ionized
Formula: C₁₈H₁₇N₂O₃S-

SMILES:

s1cccc1C1N(N=C(C1)c1ccccc1)C(=O)CCCC(=O)[O-]

InChI:

InChI=1/C18H18N2O3S/c21-17(9-4-10-18(22)23)20-15(16-8-5-11-24-16)12-14(19-20)13-6-2-1-3-7-13/h1-3,5-8,11,15H,4,9-10,12H2,(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1803 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.79029	SlogP: 2.4415	Reactive groups: 0

Topological Properties
Globularity: 0.102292	Sterimol/B1: 2.64086	Sterimol/B2: 4.01554	Sterimol/B3: 4.23875
Sterimol/B4: 10.3189	Sterimol/L: 16.0002

Surface and Volume Properties
Accessible surface: 595.848	Positive charged surface: 318.164	Negative charged surface: 277.685	Volume: 318.125
Hydrophobic surface: 465.388	Hydrophilic surface: 130.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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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Parent related molecule:

MMs01735554
IBS-ZINC00386006