MMsINC Database Search


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

MMsINC code: MMs01014036

Type: Neutral
Formula: C₁₇H₂₀N₄O₃S

SMILES:

S(CC(=O)N(Cc1occc1)CCCOC)c1[nH]c2cccnc2n1

InChI:

InChI=1/C17H20N4O3S/c1-23-9-4-8-21(11-13-5-3-10-24-13)15(22)12-25-17-19-14-6-2-7-18-16(14)20-17/h2-3,5-7,10H,4,8-9,11-12H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5341 kcal/mol

Physical Properties
Molecular Weight: 360.438 g/mol	logS: -5.3371	SlogP: 2.9747	Reactive groups: 0

Topological Properties
Globularity: 0.0410426	Sterimol/B1: 2.24733	Sterimol/B2: 3.05953	Sterimol/B3: 4.04398
Sterimol/B4: 9.09486	Sterimol/L: 19.4278

Surface and Volume Properties
Accessible surface: 636.913	Positive charged surface: 419.256	Negative charged surface: 217.656	Volume: 335.5
Hydrophobic surface: 479.63	Hydrophilic surface: 157.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.