MMsINC Database Search


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

MMsINC code: MMs03038511

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c([nH]c(C3CCCC3)c2C=O)cc1

InChI:

InChI=1/C18H24N2O3S/c1-3-20(4-2)24(22,23)14-9-10-17-15(11-14)16(12-21)18(19-17)13-7-5-6-8-13/h9-13,19H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1714 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.8942	SlogP: 3.6685	Reactive groups: 1

Topological Properties
Globularity: 0.0686219	Sterimol/B1: 2.41503	Sterimol/B2: 2.63075	Sterimol/B3: 5.32007
Sterimol/B4: 6.61781	Sterimol/L: 17.0367

Surface and Volume Properties
Accessible surface: 584.688	Positive charged surface: 375.977	Negative charged surface: 204.659	Volume: 333.75
Hydrophobic surface: 426.528	Hydrophilic surface: 158.16

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.