MMsINC Database Search


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MMsINC code: MMs02658798

Type: Neutral
Formula: C₁₂H₁₁NO₃S

SMILES:

S1CC(N2C1c1c(cccc1)C2=O)C(OC)=O

InChI:

InChI=1/C12H11NO3S/c1-16-12(15)9-6-17-11-8-5-3-2-4-7(8)10(14)13(9)11/h2-5,9,11H,6H2,1H3/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2868 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -2.97704	SlogP: 1.5249	Reactive groups: 0

Topological Properties
Globularity: 0.0544531	Sterimol/B1: 2.55952	Sterimol/B2: 3.21571	Sterimol/B3: 3.54293
Sterimol/B4: 5.46028	Sterimol/L: 13.987

Surface and Volume Properties
Accessible surface: 435.113	Positive charged surface: 276.196	Negative charged surface: 158.916	Volume: 221
Hydrophobic surface: 331.349	Hydrophilic surface: 103.764

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

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Ions/Tautomers related molecules: no related molecules available.