MMsINC Database Search


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

MMsINC code: MMs01502318

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S₂

SMILES:

S(C)c1cc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)CCSC)ccc1

InChI:

InChI=1/C20H20N2O3S2/c1-26-11-10-17(18(23)21-13-6-5-7-14(12-13)27-2)22-19(24)15-8-3-4-9-16(15)20(22)25/h3-9,12,17H,10-11H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6477 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -6.14621	SlogP: 3.7649	Reactive groups: 0

Topological Properties
Globularity: 0.0623263	Sterimol/B1: 2.36935	Sterimol/B2: 3.51451	Sterimol/B3: 4.76728
Sterimol/B4: 10.2677	Sterimol/L: 18.1139

Surface and Volume Properties
Accessible surface: 667.279	Positive charged surface: 343.495	Negative charged surface: 323.784	Volume: 368
Hydrophobic surface: 497.736	Hydrophilic surface: 169.543

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

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.