MMsINC Database Search


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

MMsINC code: MMs01068580

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S1CC(=O)N(C12c1c(N(CC(=O)N)C2=O)cccc1)c1cc(ccc1)C

InChI:

InChI=1/C19H17N3O3S/c1-12-5-4-6-13(9-12)22-17(24)11-26-19(22)14-7-2-3-8-15(14)21(18(19)25)10-16(20)23/h2-9H,10-11H2,1H3,(H2,20,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.041 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -5.44298	SlogP: 2.07122	Reactive groups: 0

Topological Properties
Globularity: 0.344771	Sterimol/B1: 4.53046	Sterimol/B2: 5.04759	Sterimol/B3: 5.42898
Sterimol/B4: 6.74402	Sterimol/L: 12.6427

Surface and Volume Properties
Accessible surface: 555.673	Positive charged surface: 332.048	Negative charged surface: 223.625	Volume: 331.125
Hydrophobic surface: 369.993	Hydrophilic surface: 185.68

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