MMsINC Database Search


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

MMsINC code: MMs00421989

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(c1ccccc1NC(=O)CC1NCCNC1=O)c1ccccc1

InChI:

InChI=1/C18H19N3O2S/c22-17(12-15-18(23)20-11-10-19-15)21-14-8-4-5-9-16(14)24-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2,(H,20,23)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.528 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.4025	SlogP: 2.2544	Reactive groups: 0

Topological Properties
Globularity: 0.0386099	Sterimol/B1: 3.53203	Sterimol/B2: 3.56339	Sterimol/B3: 3.75764
Sterimol/B4: 6.77244	Sterimol/L: 18.7218

Surface and Volume Properties
Accessible surface: 596	Positive charged surface: 385.443	Negative charged surface: 210.556	Volume: 320.25
Hydrophobic surface: 453.315	Hydrophilic surface: 142.685

Pharmacophoric Properties
Hydrogen bond donors: 3	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.