MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02078491

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S₂

SMILES:

S\1c2cc(S(=O)(=O)N)ccc2N(CCC)/C/1=N/C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H19N3O4S2/c1-3-9-21-15-8-7-14(27(19,23)24)11-16(15)26-18(21)20-17(22)12-5-4-6-13(10-12)25-2/h4-8,10-11H,3,9H2,1-2H3,(H2,19,23,24)/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7541 kcal/mol

Physical Properties
Molecular Weight: 405.499 g/mol	logS: -5.16742	SlogP: 2.8611	Reactive groups: 0

Topological Properties
Globularity: 0.0205206	Sterimol/B1: 2.07361	Sterimol/B2: 2.79865	Sterimol/B3: 3.39685
Sterimol/B4: 9.2273	Sterimol/L: 19.4204

Surface and Volume Properties
Accessible surface: 642.255	Positive charged surface: 377.088	Negative charged surface: 265.167	Volume: 353.25
Hydrophobic surface: 402.848	Hydrophilic surface: 239.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02078492
IFLAB-ZINC05183305