MMsINC Database Search


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

MMsINC code: MMs01082504

Type: Neutral
Formula: C₂₆H₂₁N₃OS

SMILES:

S=C(Nc1ccc(cc1)Cc1ccncc1)NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H21N3OS/c30-25(23-10-8-22(9-11-23)21-4-2-1-3-5-21)29-26(31)28-24-12-6-19(7-13-24)18-20-14-16-27-17-15-20/h1-17H,18H2,(H2,28,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.851 kcal/mol

Physical Properties
Molecular Weight: 423.54 g/mol	logS: -8.10298	SlogP: 5.46617	Reactive groups: 0

Topological Properties
Globularity: 0.0207664	Sterimol/B1: 3.51406	Sterimol/B2: 3.97835	Sterimol/B3: 4.20436
Sterimol/B4: 5.29624	Sterimol/L: 23.6354

Surface and Volume Properties
Accessible surface: 724.23	Positive charged surface: 408.813	Negative charged surface: 304.278	Volume: 408.125
Hydrophobic surface: 598.489	Hydrophilic surface: 125.741

Pharmacophoric Properties
Hydrogen bond donors: 2	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.