MMsINC Database Search


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

MMsINC code: MMs01487554

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCC)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C17H22N4O3S/c1-4-11(3)21-15(23)12-8-6-7-9-13(12)19-17(21)25-10-14(22)20-16(24)18-5-2/h6-9,11H,4-5,10H2,1-3H3,(H2,18,20,22,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5017 kcal/mol

Physical Properties
Molecular Weight: 362.454 g/mol	logS: -4.7178	SlogP: 2.5073	Reactive groups: 0

Topological Properties
Globularity: 0.0456	Sterimol/B1: 2.32608	Sterimol/B2: 2.75765	Sterimol/B3: 6.10167
Sterimol/B4: 9.29477	Sterimol/L: 18.1499

Surface and Volume Properties
Accessible surface: 633.461	Positive charged surface: 413.429	Negative charged surface: 220.033	Volume: 338.375
Hydrophobic surface: 424.408	Hydrophilic surface: 209.053

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