MMsINC Database Search


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

MMsINC code: MMs00141938

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C17H15N3O4S2/c21-16(12-24-14-4-2-1-3-5-14)19-13-6-8-15(9-7-13)26(22,23)20-17-18-10-11-25-17/h1-11H,12H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9881 kcal/mol

Physical Properties
Molecular Weight: 389.456 g/mol	logS: -4.5649	SlogP: 2.9614	Reactive groups: 0

Topological Properties
Globularity: 0.0249495	Sterimol/B1: 3.19231	Sterimol/B2: 3.93643	Sterimol/B3: 4.41492
Sterimol/B4: 5.69236	Sterimol/L: 19.5654

Surface and Volume Properties
Accessible surface: 621.328	Positive charged surface: 338.833	Negative charged surface: 282.495	Volume: 327.25
Hydrophobic surface: 450.337	Hydrophilic surface: 170.991

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.