MMsINC Database Search


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

MMsINC code: MMs03616009

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)\C=C/c2ccccc2)cc1

InChI:

InChI=1/C20H18N4O3S/c1-15-13-14-21-20(22-15)24-28(26,27)18-10-8-17(9-11-18)23-19(25)12-7-16-5-3-2-4-6-16/h2-14H,1H3,(H,23,25)(H,21,22,24)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8704 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.34052	SlogP: 3.23772	Reactive groups: 0

Topological Properties
Globularity: 0.135059	Sterimol/B1: 3.20224	Sterimol/B2: 3.30106	Sterimol/B3: 6.35114
Sterimol/B4: 6.88596	Sterimol/L: 16.9817

Surface and Volume Properties
Accessible surface: 652.626	Positive charged surface: 379.908	Negative charged surface: 272.718	Volume: 355.5
Hydrophobic surface: 515.632	Hydrophilic surface: 136.994

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.