MMsINC Database Search


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

MMsINC code: MMs01654115

Type: Neutral
Formula: C₁₂H₁₇N₃O₄S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)NCCNC(=O)C

InChI:

InChI=1/C12H17N3O4S/c1-9(16)14-6-7-15-12(17)10-4-3-5-11(8-10)20(18,19)13-2/h3-5,8,13H,6-7H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8332 kcal/mol

Physical Properties
Molecular Weight: 299.351 g/mol	logS: -1.54892	SlogP: -0.5394	Reactive groups: 0

Topological Properties
Globularity: 0.0305126	Sterimol/B1: 3.26068	Sterimol/B2: 3.66818	Sterimol/B3: 3.78376
Sterimol/B4: 5.60813	Sterimol/L: 17.4107

Surface and Volume Properties
Accessible surface: 543.164	Positive charged surface: 339.07	Negative charged surface: 204.094	Volume: 266.375
Hydrophobic surface: 350.813	Hydrophilic surface: 192.351

Pharmacophoric Properties
Hydrogen bond donors: 3	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.