MMsINC Database Search


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

MMsINC code: MMs02811118

Type: Neutral
Formula: C₁₂H₁₁NO₃S

SMILES:

S1C(CC(=O)Cc2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C12H11NO3S/c14-9(6-8-4-2-1-3-5-8)7-10-11(15)13-12(16)17-10/h1-5,10H,6-7H2,(H,13,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4756 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -3.38974	SlogP: 1.53987	Reactive groups: 1

Topological Properties
Globularity: 0.0671571	Sterimol/B1: 2.42565	Sterimol/B2: 3.7686	Sterimol/B3: 4.14106
Sterimol/B4: 4.16796	Sterimol/L: 14.1122

Surface and Volume Properties
Accessible surface: 453.108	Positive charged surface: 236.992	Negative charged surface: 216.116	Volume: 219.5
Hydrophobic surface: 268.221	Hydrophilic surface: 184.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.