MMsINC Database Search


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

MMsINC code: MMs02076985

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(CC(=O)NCCc1ccccc1)C=1NC(=O)C(C)=C(N=1)C

InChI:

InChI=1/C16H19N3O2S/c1-11-12(2)18-16(19-15(11)21)22-10-14(20)17-9-8-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.701 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -4.03949	SlogP: 1.85817	Reactive groups: 0

Topological Properties
Globularity: 0.0279057	Sterimol/B1: 3.56971	Sterimol/B2: 3.61583	Sterimol/B3: 3.61987
Sterimol/B4: 4.88242	Sterimol/L: 19.9734

Surface and Volume Properties
Accessible surface: 599.225	Positive charged surface: 366.341	Negative charged surface: 232.884	Volume: 303.625
Hydrophobic surface: 430.262	Hydrophilic surface: 168.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.