MMsINC Database Search


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

MMsINC code: MMs01557438

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S₂

SMILES:

s1cccc1C(NC(=O)CN1S(=O)(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C15H14N2O4S2/c1-10(12-6-4-8-22-12)16-14(18)9-17-15(19)11-5-2-3-7-13(11)23(17,20)21/h2-8,10H,9H2,1H3,(H,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6888 kcal/mol

Physical Properties
Molecular Weight: 350.419 g/mol	logS: -3.90082	SlogP: 1.8655	Reactive groups: 0

Topological Properties
Globularity: 0.0641849	Sterimol/B1: 2.25108	Sterimol/B2: 2.32926	Sterimol/B3: 4.91304
Sterimol/B4: 6.03996	Sterimol/L: 17.538

Surface and Volume Properties
Accessible surface: 568.218	Positive charged surface: 269.066	Negative charged surface: 299.152	Volume: 296
Hydrophobic surface: 413.402	Hydrophilic surface: 154.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.