MMsINC Database Search


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

MMsINC code: MMs02769734

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C17H18N4O2S/c22-24(23,21-11-2-1-3-12-21)15-7-5-14(6-8-15)16-13-20-10-4-9-18-17(20)19-16/h4-10,13H,1-3,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0611 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -4.12599	SlogP: 2.9113	Reactive groups: 0

Topological Properties
Globularity: 0.0498354	Sterimol/B1: 3.05297	Sterimol/B2: 3.34156	Sterimol/B3: 4.10552
Sterimol/B4: 4.93875	Sterimol/L: 18.2616

Surface and Volume Properties
Accessible surface: 575.644	Positive charged surface: 352.078	Negative charged surface: 223.566	Volume: 310.75
Hydrophobic surface: 432.391	Hydrophilic surface: 143.253

Pharmacophoric Properties
Hydrogen bond donors: 0	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.