MMsINC Database Search


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

MMsINC code: MMs02167704

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

s1c(NC(=O)CCC(O)=O)c(cc1CC)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO5S/c1-3-13-10-14(17(23)11-4-6-12(24-2)7-5-11)18(25-13)19-15(20)8-9-16(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4833 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -3.95001	SlogP: 3.35337	Reactive groups: 0

Topological Properties
Globularity: 0.0256114	Sterimol/B1: 2.46517	Sterimol/B2: 2.61438	Sterimol/B3: 3.41844
Sterimol/B4: 9.68247	Sterimol/L: 19.8369

Surface and Volume Properties
Accessible surface: 620.21	Positive charged surface: 400.465	Negative charged surface: 219.745	Volume: 329.75
Hydrophobic surface: 428.995	Hydrophilic surface: 191.215

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02167705
MAYBRIDGE-ZINC04334500