MMsINC Database Search


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

MMsINC code: MMs01015536

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S(C(CC)C(=O)NCc1ccc(cc1)C)c1[nH]c2c(n1)cncc2

InChI:

InChI=1/C18H20N4OS/c1-3-16(17(23)20-10-13-6-4-12(2)5-7-13)24-18-21-14-8-9-19-11-15(14)22-18/h4-9,11,16H,3,10H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3864 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -5.11295	SlogP: 3.71982	Reactive groups: 0

Topological Properties
Globularity: 0.0683408	Sterimol/B1: 2.449	Sterimol/B2: 2.52805	Sterimol/B3: 5.16516
Sterimol/B4: 10.4328	Sterimol/L: 16.4383

Surface and Volume Properties
Accessible surface: 617.593	Positive charged surface: 402.981	Negative charged surface: 214.612	Volume: 330.125
Hydrophobic surface: 472.155	Hydrophilic surface: 145.438

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01015537
CHEMDIV-ZINC06752356