MMsINC Database Search


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

MMsINC code: MMs01804376

Type: Neutral
Formula: C₁₅H₁₅N₅O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccn1)c1cc2OC(=O)Nc2cc1

InChI:

InChI=1/C15H15N5O4S/c21-15-18-12-3-2-11(10-13(12)24-15)25(22,23)20-8-6-19(7-9-20)14-16-4-1-5-17-14/h1-5,10H,6-9H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1881 kcal/mol

Physical Properties
Molecular Weight: 361.382 g/mol	logS: -3.45111	SlogP: 0.9118	Reactive groups: 0

Topological Properties
Globularity: 0.178042	Sterimol/B1: 3.22251	Sterimol/B2: 3.96223	Sterimol/B3: 4.09053
Sterimol/B4: 7.65237	Sterimol/L: 14.0071

Surface and Volume Properties
Accessible surface: 551.131	Positive charged surface: 371.757	Negative charged surface: 179.373	Volume: 300.75
Hydrophobic surface: 352.279	Hydrophilic surface: 198.852

Pharmacophoric Properties
Hydrogen bond donors: 1	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.