MMsINC Database Search


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

MMsINC code: MMs02016821

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1ccc(cc1)CCCC)C

InChI:

InChI=1/C17H26N2O4S/c1-4-5-6-14-7-9-15(10-8-14)19-17(21)16(18-13(2)20)11-12-24(3,22)23/h7-10,16H,4-6,11-12H2,1-3H3,(H,18,20)(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6907 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -4.09942	SlogP: 1.90707	Reactive groups: 0

Topological Properties
Globularity: 0.072065	Sterimol/B1: 2.19602	Sterimol/B2: 4.95402	Sterimol/B3: 5.59973
Sterimol/B4: 6.00912	Sterimol/L: 19.0498

Surface and Volume Properties
Accessible surface: 655.767	Positive charged surface: 413.736	Negative charged surface: 242.031	Volume: 339
Hydrophobic surface: 497.453	Hydrophilic surface: 158.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.