MMsINC Database Search


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

MMsINC code: MMs01449151

Type: Neutral
Formula: C₁₉H₂₄N₄O₃S

SMILES:

S(CC(=O)N(CC(=O)Nc1ccc(cc1)C)C)C=1NC(=O)C=C(N=1)CCC

InChI:

InChI=1/C19H24N4O3S/c1-4-5-15-10-16(24)22-19(21-15)27-12-18(26)23(3)11-17(25)20-14-8-6-13(2)7-9-14/h6-10H,4-5,11-12H2,1-3H3,(H,20,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2215 kcal/mol

Physical Properties
Molecular Weight: 388.492 g/mol	logS: -5.27452	SlogP: 2.29492	Reactive groups: 0

Topological Properties
Globularity: 0.0777726	Sterimol/B1: 2.23262	Sterimol/B2: 3.10803	Sterimol/B3: 5.71831
Sterimol/B4: 8.34113	Sterimol/L: 19.2496

Surface and Volume Properties
Accessible surface: 697.125	Positive charged surface: 453.185	Negative charged surface: 243.94	Volume: 367.75
Hydrophobic surface: 474.675	Hydrophilic surface: 222.45

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.