MMsINC Database Search


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

MMsINC code: MMs00174864

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(CCC)C)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O3S/c1-4-5-15(3)19-18(21)16-10-12-20(13-11-16)24(22,23)17-8-6-14(2)7-9-17/h6-9,15-16H,4-5,10-13H2,1-3H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3715 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.6252	SlogP: 2.70052	Reactive groups: 0

Topological Properties
Globularity: 0.087203	Sterimol/B1: 3.54806	Sterimol/B2: 4.25212	Sterimol/B3: 4.79101
Sterimol/B4: 5.56046	Sterimol/L: 17.1796

Surface and Volume Properties
Accessible surface: 621.55	Positive charged surface: 413.841	Negative charged surface: 207.71	Volume: 349.875
Hydrophobic surface: 492.378	Hydrophilic surface: 129.172

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.