MMsINC Database Search


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

MMsINC code: MMs00663246

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SC(CC)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H24N2O2S2/c1-4-18(20(24)22-14(3)15-9-7-6-8-10-15)26-21-23-17-12-11-16(25-5-2)13-19(17)27-21/h6-14,18H,4-5H2,1-3H3,(H,22,24)/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1766 kcal/mol

Physical Properties
Molecular Weight: 400.567 g/mol	logS: -6.86738	SlogP: 5.5386	Reactive groups: 0

Topological Properties
Globularity: 0.0850911	Sterimol/B1: 2.36468	Sterimol/B2: 2.82146	Sterimol/B3: 5.21462
Sterimol/B4: 10.9445	Sterimol/L: 16.31

Surface and Volume Properties
Accessible surface: 682.666	Positive charged surface: 401.8	Negative charged surface: 280.866	Volume: 386.625
Hydrophobic surface: 550.304	Hydrophilic surface: 132.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.