MMsINC Database Search


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

MMsINC code: MMs02499399

Type: Neutral
Formula: C₁₄H₁₄N₆O₂S₂

SMILES:

S=C(N\N=C(\C=N\C(=S)N)/C(N1C(=O)c2c(cccc2)C1=O)C)N

InChI:

InChI=1/C14H14N6O2S2/c1-7(10(6-17-13(15)23)18-19-14(16)24)20-11(21)8-4-2-3-5-9(8)12(20)22/h2-7H,1H3,(H2,15,23)(H3,16,19,24)/b17-6+,18-10+/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.775 kcal/mol

Physical Properties
Molecular Weight: 362.438 g/mol	logS: -5.28849	SlogP: 0.1747	Reactive groups: 0

Topological Properties
Globularity: 0.189202	Sterimol/B1: 2.24106	Sterimol/B2: 2.60676	Sterimol/B3: 6.91084
Sterimol/B4: 7.90583	Sterimol/L: 15.55

Surface and Volume Properties
Accessible surface: 582.224	Positive charged surface: 285.171	Negative charged surface: 297.052	Volume: 310.125
Hydrophobic surface: 216.205	Hydrophilic surface: 366.019

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.