MMsINC Database Search


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

MMsINC code: MMs01599553

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCC)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C15H18N4O3S/c1-3-16-14(22)18-12(20)9-23-15-17-11-8-6-5-7-10(11)13(21)19(15)4-2/h5-8H,3-4,9H2,1-2H3,(H2,16,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6895 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -4.18882	SlogP: 1.7287	Reactive groups: 0

Topological Properties
Globularity: 0.0153774	Sterimol/B1: 2.72526	Sterimol/B2: 2.765	Sterimol/B3: 5.14252
Sterimol/B4: 6.97267	Sterimol/L: 18.2601

Surface and Volume Properties
Accessible surface: 592.71	Positive charged surface: 388.797	Negative charged surface: 203.912	Volume: 304.75
Hydrophobic surface: 382.191	Hydrophilic surface: 210.519

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.