MMsINC Database Search


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

MMsINC code: MMs01861979

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S1\C(=C\c2ccccc2OCc2ccccc2)\C(=O)N=C1N1CCN(CC1)C

InChI:

InChI=1/C22H23N3O2S/c1-24-11-13-25(14-12-24)22-23-21(26)20(28-22)15-18-9-5-6-10-19(18)27-16-17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.352 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -4.94445	SlogP: 3.7497	Reactive groups: 0

Topological Properties
Globularity: 0.03057	Sterimol/B1: 3.15534	Sterimol/B2: 4.06533	Sterimol/B3: 4.7994
Sterimol/B4: 6.38681	Sterimol/L: 20.0617

Surface and Volume Properties
Accessible surface: 686.649	Positive charged surface: 461.786	Negative charged surface: 224.863	Volume: 379
Hydrophobic surface: 577.763	Hydrophilic surface: 108.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01861980
IBS-ZINC02431480