MMsINC Database Search


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

MMsINC code: MMs03761642

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₃

SMILES:

S\1c2cc(S(=O)(=O)C)ccc2N(C)/C/1=N\C(=O)CCSc1ccccc1

InChI:

InChI=1/C18H18N2O3S3/c1-20-15-9-8-14(26(2,22)23)12-16(15)25-18(20)19-17(21)10-11-24-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8095 kcal/mol

Physical Properties
Molecular Weight: 406.551 g/mol	logS: -5.4319	SlogP: 3.697	Reactive groups: 0

Topological Properties
Globularity: 0.0404846	Sterimol/B1: 3.13144	Sterimol/B2: 3.93489	Sterimol/B3: 4.71597
Sterimol/B4: 5.06404	Sterimol/L: 20.3424

Surface and Volume Properties
Accessible surface: 634.568	Positive charged surface: 302.613	Negative charged surface: 331.955	Volume: 354.5
Hydrophobic surface: 435.338	Hydrophilic surface: 199.23

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: no related molecules available.