MMsINC Database Search


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

MMsINC code: MMs01011107

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C22H20N4O2S/c23-20(27)15-8-10-25(11-9-15)21(28)16-6-7-18-19(12-16)29-22-24-17(13-26(18)22)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11H2,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.375 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -5.9355	SlogP: 3.3414	Reactive groups: 0

Topological Properties
Globularity: 0.0488673	Sterimol/B1: 3.11236	Sterimol/B2: 3.74432	Sterimol/B3: 5.43689
Sterimol/B4: 5.4673	Sterimol/L: 20.977

Surface and Volume Properties
Accessible surface: 661.612	Positive charged surface: 373.87	Negative charged surface: 287.742	Volume: 373.75
Hydrophobic surface: 486.584	Hydrophilic surface: 175.028

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.