MMsINC Database Search


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

MMsINC code: MMs02300349

Type: Neutral
Formula: C₁₀H₁₃N₃O₃S

SMILES:

S(=O)(=O)(\N=C(\N)/C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C10H13N3O3S/c1-7(11)13-17(15,16)10-5-3-9(4-6-10)12-8(2)14/h3-6H,1-2H3,(H2,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9651 kcal/mol

Physical Properties
Molecular Weight: 255.298 g/mol	logS: -2.22763	SlogP: 0.7108	Reactive groups: 0

Topological Properties
Globularity: 0.0668335	Sterimol/B1: 2.2749	Sterimol/B2: 3.30615	Sterimol/B3: 4.13056
Sterimol/B4: 5.15902	Sterimol/L: 15.5069

Surface and Volume Properties
Accessible surface: 468.346	Positive charged surface: 263.344	Negative charged surface: 205.002	Volume: 220.5
Hydrophobic surface: 302.35	Hydrophilic surface: 165.996

Pharmacophoric Properties
Hydrogen bond donors: 2	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.