MMsINC Database Search


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

MMsINC code: MMs01664929

Type: Neutral
Formula: C₁₈H₁₄N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1ccc(cc1)C=C(C#N)C#N)c1ccc(cc1)C

InChI:

InChI=1/C18H14N4O3S/c1-13-2-8-17(9-3-13)26(24,25)22-18(23)21-16-6-4-14(5-7-16)10-15(11-19)12-20/h2-10H,1H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3595 kcal/mol

Physical Properties
Molecular Weight: 366.401 g/mol	logS: -5.19277	SlogP: 2.93599	Reactive groups: 0

Topological Properties
Globularity: 0.096797	Sterimol/B1: 2.2409	Sterimol/B2: 3.8483	Sterimol/B3: 4.69901
Sterimol/B4: 8.17036	Sterimol/L: 17.1613

Surface and Volume Properties
Accessible surface: 611.682	Positive charged surface: 308.081	Negative charged surface: 303.601	Volume: 326.5
Hydrophobic surface: 353.347	Hydrophilic surface: 258.335

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

MMs01664930
ENAMINE-ZINC06508374