MMsINC Database Search


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

MMsINC code: MMs00848659

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccccc1C(=O)N1CCCC1

InChI:

InChI=1/C18H20N2O3S/c21-18(20-12-6-7-13-20)16-10-4-5-11-17(16)24(22,23)19-14-15-8-2-1-3-9-15/h1-5,8-11,19H,6-7,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1053 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.58328	SlogP: 2.6675	Reactive groups: 0

Topological Properties
Globularity: 0.185914	Sterimol/B1: 3.45745	Sterimol/B2: 4.73815	Sterimol/B3: 5.07238
Sterimol/B4: 6.59841	Sterimol/L: 14.1845

Surface and Volume Properties
Accessible surface: 541.085	Positive charged surface: 308.294	Negative charged surface: 232.791	Volume: 316.875
Hydrophobic surface: 444.731	Hydrophilic surface: 96.354

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.