MMsINC Database Search


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

MMsINC code: MMs02533406

Type: Neutral
Formula: C₁₅H₂₇NO₃S

SMILES:

S1(=O)(=O)CC(NC(=O)C2CCC(CC2)CCCC)CC1

InChI:

InChI=1/C15H27NO3S/c1-2-3-4-12-5-7-13(8-6-12)15(17)16-14-9-10-20(18,19)11-14/h12-14H,2-11H2,1H3,(H,16,17)/t12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4455 kcal/mol

Physical Properties
Molecular Weight: 301.451 g/mol	logS: -4.14029	SlogP: 2.2863	Reactive groups: 0

Topological Properties
Globularity: 0.0352995	Sterimol/B1: 2.35847	Sterimol/B2: 2.88122	Sterimol/B3: 3.36244
Sterimol/B4: 6.1117	Sterimol/L: 18.5522

Surface and Volume Properties
Accessible surface: 561.571	Positive charged surface: 394.116	Negative charged surface: 167.455	Volume: 297.625
Hydrophobic surface: 431.128	Hydrophilic surface: 130.443

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.