MMsINC Database Search


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

MMsINC code: MMs02655218

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

s1ccnc1NC(=O)CN(C(=O)c1ccccc1OC)CC

InChI:

InChI=1/C15H17N3O3S/c1-3-18(10-13(19)17-15-16-8-9-22-15)14(20)11-6-4-5-7-12(11)21-2/h4-9H,3,10H2,1-2H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6477 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -3.27041	SlogP: 2.2525	Reactive groups: 0

Topological Properties
Globularity: 0.330999	Sterimol/B1: 2.32282	Sterimol/B2: 4.40969	Sterimol/B3: 5.44875
Sterimol/B4: 9.06574	Sterimol/L: 13.2402

Surface and Volume Properties
Accessible surface: 547.733	Positive charged surface: 365.117	Negative charged surface: 182.617	Volume: 292.375
Hydrophobic surface: 435.199	Hydrophilic surface: 112.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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.