MMsINC Database Search


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

MMsINC code: MMs03553342

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

s1c2c(CCCC2)c(C(O)=O)c1NC(=O)\C=C/c1ccccc1

InChI:

InChI=1/C18H17NO3S/c20-15(11-10-12-6-2-1-3-7-12)19-17-16(18(21)22)13-8-4-5-9-14(13)23-17/h1-3,6-7,10-11H,4-5,8-9H2,(H,19,20)(H,21,22)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6503 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.88391	SlogP: 3.97694	Reactive groups: 0

Topological Properties
Globularity: 0.0449219	Sterimol/B1: 2.5429	Sterimol/B2: 3.02994	Sterimol/B3: 3.49453
Sterimol/B4: 8.04637	Sterimol/L: 15.243

Surface and Volume Properties
Accessible surface: 558.199	Positive charged surface: 346.234	Negative charged surface: 211.965	Volume: 301.875
Hydrophobic surface: 450.24	Hydrophilic surface: 107.959

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03553343
PUBCHEM-ZINC06133029