MMsINC Database Search


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

MMsINC code: MMs03539952

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S

SMILES:

S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C14H16N4O3S/c1-3-18-12(20)9-6-4-5-7-10(9)16-14(18)22-8(2)11(19)17-13(15)21/h4-8H,3H2,1-2H3,(H3,15,17,19,21)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7918 kcal/mol

Physical Properties
Molecular Weight: 320.373 g/mol	logS: -4.29481	SlogP: 1.4664	Reactive groups: 0

Topological Properties
Globularity: 0.0497376	Sterimol/B1: 2.55916	Sterimol/B2: 3.03147	Sterimol/B3: 3.48743
Sterimol/B4: 9.46055	Sterimol/L: 15.6227

Surface and Volume Properties
Accessible surface: 533.804	Positive charged surface: 328.565	Negative charged surface: 205.239	Volume: 283.25
Hydrophobic surface: 284.835	Hydrophilic surface: 248.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.