MMsINC Database Search


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

MMsINC code: MMs00406067

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ncccc1)C)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C18H23N3O4S/c1-4-25-17-9-8-16(11-13(17)2)26(23,24)21-14(3)18(22)20-12-15-7-5-6-10-19-15/h5-11,14,21H,4,12H2,1-3H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1326 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.92338	SlogP: 2.03832	Reactive groups: 0

Topological Properties
Globularity: 0.107843	Sterimol/B1: 2.63099	Sterimol/B2: 3.1953	Sterimol/B3: 5.34383
Sterimol/B4: 9.24296	Sterimol/L: 17.2235

Surface and Volume Properties
Accessible surface: 666.726	Positive charged surface: 419.394	Negative charged surface: 247.333	Volume: 353.375
Hydrophobic surface: 494.551	Hydrophilic surface: 172.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.