MMsINC Database Search


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

MMsINC code: MMs00479700

Type: Neutral
Formula: C₂₀H₁₉NO₂S₂

SMILES:

S(C(=S)N(C)c1ccccc1)C=1C(=O)CC(CC=1O)c1ccccc1

InChI:

InChI=1/C20H19NO2S2/c1-21(16-10-6-3-7-11-16)20(24)25-19-17(22)12-15(13-18(19)23)14-8-4-2-5-9-14/h2-11,15,22H,12-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.302 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -6.19413	SlogP: 5.0572	Reactive groups: 1

Topological Properties
Globularity: 0.0663353	Sterimol/B1: 2.20979	Sterimol/B2: 3.51946	Sterimol/B3: 3.94069
Sterimol/B4: 6.98607	Sterimol/L: 17.4865

Surface and Volume Properties
Accessible surface: 610.594	Positive charged surface: 344.123	Negative charged surface: 266.471	Volume: 345
Hydrophobic surface: 490.962	Hydrophilic surface: 119.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00479701
AURORAFEINCHEMIE-ZINC06667207