MMsINC Database Search


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

MMsINC code: MMs01696135

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

S(Cc1oc(cn1)-c1ccccc1)c1nnc(n1CC=C)-c1occc1C

InChI:

InChI=1/C20H18N4O2S/c1-3-10-24-19(18-14(2)9-11-25-18)22-23-20(24)27-13-17-21-12-16(26-17)15-7-5-4-6-8-15/h3-9,11-12H,1,10,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6599 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -7.21977	SlogP: 5.51262	Reactive groups: 0

Topological Properties
Globularity: 0.0498275	Sterimol/B1: 2.23624	Sterimol/B2: 3.49927	Sterimol/B3: 4.87084
Sterimol/B4: 8.63109	Sterimol/L: 20.5179

Surface and Volume Properties
Accessible surface: 663.302	Positive charged surface: 387.63	Negative charged surface: 275.672	Volume: 356.125
Hydrophobic surface: 519.589	Hydrophilic surface: 143.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.