MMsINC Database Search


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

MMsINC code: MMs01520091

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

s1cccc1CNC(=O)CN1C(=O)C(NC1=O)CCc1ccccc1

InChI:

InChI=1/C18H19N3O3S/c22-16(19-11-14-7-4-10-25-14)12-21-17(23)15(20-18(21)24)9-8-13-5-2-1-3-6-13/h1-7,10,15H,8-9,11-12H2,(H,19,22)(H,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6712 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.81277	SlogP: 2.18387	Reactive groups: 0

Topological Properties
Globularity: 0.0563438	Sterimol/B1: 2.40399	Sterimol/B2: 3.68862	Sterimol/B3: 4.04906
Sterimol/B4: 7.16144	Sterimol/L: 19.0466

Surface and Volume Properties
Accessible surface: 632.604	Positive charged surface: 345.401	Negative charged surface: 287.202	Volume: 330.75
Hydrophobic surface: 479.87	Hydrophilic surface: 152.734

Pharmacophoric Properties
Hydrogen bond donors: 2	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.