MMsINC Database Search


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

MMsINC code: MMs02056418

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccc(cc2)C(C)C)CC1

InChI:

InChI=1/C15H21NO4S/c1-11(2)12-3-5-14(6-4-12)20-9-15(17)16-13-7-8-21(18,19)10-13/h3-6,11,13H,7-10H2,1-2H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0303 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -3.57397	SlogP: 1.4921	Reactive groups: 0

Topological Properties
Globularity: 0.0390913	Sterimol/B1: 2.3264	Sterimol/B2: 3.16169	Sterimol/B3: 4.64198
Sterimol/B4: 4.9054	Sterimol/L: 17.9596

Surface and Volume Properties
Accessible surface: 572.925	Positive charged surface: 349.86	Negative charged surface: 223.065	Volume: 289.5
Hydrophobic surface: 402.858	Hydrophilic surface: 170.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.