MMsINC Database Search


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

MMsINC code: MMs00337032

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

s1cccc1C(=O)C1C(NC(=O)C1=O)c1ccc(cc1)CC

InChI:

InChI=1/C17H15NO3S/c1-2-10-5-7-11(8-6-10)14-13(16(20)17(21)18-14)15(19)12-4-3-9-22-12/h3-9,13-14H,2H2,1H3,(H,18,21)/t13-,14+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8317 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -4.66274	SlogP: 2.64507	Reactive groups: 0

Topological Properties
Globularity: 0.1194	Sterimol/B1: 2.94097	Sterimol/B2: 3.08734	Sterimol/B3: 4.50879
Sterimol/B4: 8.24691	Sterimol/L: 14.2335

Surface and Volume Properties
Accessible surface: 541.06	Positive charged surface: 260.923	Negative charged surface: 280.137	Volume: 288.25
Hydrophobic surface: 383.041	Hydrophilic surface: 158.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00337034
ASINEX-ZINC04453189