MMsINC Database Search


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

MMsINC code: MMs02763073

Type: Neutral
Formula: C₁₁H₁₃N₃O₂S

SMILES:

S(=O)(=O)(n1nc(cc1N)C)c1ccc(cc1)C

InChI:

InChI=1/C11H13N3O2S/c1-8-3-5-10(6-4-8)17(15,16)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3946 kcal/mol

Physical Properties
Molecular Weight: 251.31 g/mol	logS: -2.58133	SlogP: 1.31914	Reactive groups: 0

Topological Properties
Globularity: 0.129724	Sterimol/B1: 2.41761	Sterimol/B2: 3.64351	Sterimol/B3: 5.14516
Sterimol/B4: 5.70049	Sterimol/L: 13.6403

Surface and Volume Properties
Accessible surface: 457.55	Positive charged surface: 242.193	Negative charged surface: 215.357	Volume: 223.5
Hydrophobic surface: 343.799	Hydrophilic surface: 113.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.