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MMsINC code: MMs01735554

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

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)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3885 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.52984	SlogP: 3.7762	Reactive groups: 0

Topological Properties
Globularity: 0.0645014	Sterimol/B1: 2.92638	Sterimol/B2: 3.76911	Sterimol/B3: 3.96395
Sterimol/B4: 10.4592	Sterimol/L: 16.9374

Surface and Volume Properties
Accessible surface: 607.986	Positive charged surface: 345.819	Negative charged surface: 262.168	Volume: 320.5
Hydrophobic surface: 476.068	Hydrophilic surface: 131.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01735555
IBS-ZINC00386006