MMsINC Database Search


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

MMsINC code: MMs02137724

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(C(=O)N(C)C)c1ccc2c(OC(=O)C=C2C)c1CCC

InChI:

InChI=1/C16H19NO3S/c1-5-6-12-13(21-16(19)17(3)4)8-7-11-10(2)9-14(18)20-15(11)12/h7-9H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5975 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -5.43625	SlogP: 3.73507	Reactive groups: 0

Topological Properties
Globularity: 0.109431	Sterimol/B1: 2.24116	Sterimol/B2: 3.04214	Sterimol/B3: 4.40766
Sterimol/B4: 7.91192	Sterimol/L: 14.3184

Surface and Volume Properties
Accessible surface: 540.946	Positive charged surface: 366.158	Negative charged surface: 174.789	Volume: 290.5
Hydrophobic surface: 422.907	Hydrophilic surface: 118.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.