MMsINC Database Search


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

MMsINC code: MMs02029760

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S₂

SMILES:

S1C=C(n2cc(nc12)-c1ccc(NS(=O)(=O)c2cccnc2)cc1)C

InChI:

InChI=1/C17H14N4O2S2/c1-12-11-24-17-19-16(10-21(12)17)13-4-6-14(7-5-13)20-25(22,23)15-3-2-8-18-9-15/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8481 kcal/mol

Physical Properties
Molecular Weight: 370.457 g/mol	logS: -4.20374	SlogP: 3.6699	Reactive groups: 0

Topological Properties
Globularity: 0.104556	Sterimol/B1: 2.90491	Sterimol/B2: 4.32115	Sterimol/B3: 5.0722
Sterimol/B4: 6.00841	Sterimol/L: 16.3052

Surface and Volume Properties
Accessible surface: 584.221	Positive charged surface: 305.955	Negative charged surface: 278.266	Volume: 320
Hydrophobic surface: 446.087	Hydrophilic surface: 138.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.