MMsINC Database Search


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

MMsINC code: MMs03263726

Type: Neutral
Formula: C₁₄H₁₄N₄O₂S

SMILES:

S(=O)(C)c1cc(OC)c(cc1)-c1[nH]c2ncc(N)cc2n1

InChI:

InChI=1/C14H14N4O2S/c1-20-12-6-9(21(2)19)3-4-10(12)13-17-11-5-8(15)7-16-14(11)18-13/h3-7H,15H2,1-2H3,(H,16,17,18)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3393 kcal/mol

Physical Properties
Molecular Weight: 302.358 g/mol	logS: -4.53059	SlogP: 1.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0239034	Sterimol/B1: 2.34705	Sterimol/B2: 2.74274	Sterimol/B3: 3.27508
Sterimol/B4: 7.20773	Sterimol/L: 16.903

Surface and Volume Properties
Accessible surface: 529.532	Positive charged surface: 382.241	Negative charged surface: 147.291	Volume: 269.125
Hydrophobic surface: 364.485	Hydrophilic surface: 165.047

Pharmacophoric Properties
Hydrogen bond donors: 4	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.