MMsINC Database Search


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

MMsINC code: MMs02258361

Type: Neutral
Formula: C₁₂H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NN)c1ccc(cc1)C

InChI:

InChI=1/C12H17N3O3S/c1-9-4-6-10(7-5-9)19(17,18)15-8-2-3-11(15)12(16)14-13/h4-7,11H,2-3,8,13H2,1H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5863 kcal/mol

Physical Properties
Molecular Weight: 283.352 g/mol	logS: -2.58323	SlogP: 0.13802	Reactive groups: 0

Topological Properties
Globularity: 0.125411	Sterimol/B1: 2.63467	Sterimol/B2: 4.73516	Sterimol/B3: 5.26057
Sterimol/B4: 5.43409	Sterimol/L: 12.9733

Surface and Volume Properties
Accessible surface: 492.044	Positive charged surface: 306.283	Negative charged surface: 185.761	Volume: 250.875
Hydrophobic surface: 336.953	Hydrophilic surface: 155.091

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.