MMsINC Database Search


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MMsINC code: MMs02120870

Type: Neutral
Formula: C₁₃H₁₃NO₃S

SMILES:

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

InChI:

InChI=1/C13H13NO3S/c1-2-17-13(16)10-7-18-12-9-6-4-3-5-8(9)11(15)14(10)12/h3-6,10,12H,2,7H2,1H3/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0219 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -3.30425	SlogP: 1.915	Reactive groups: 0

Topological Properties
Globularity: 0.0435047	Sterimol/B1: 2.68276	Sterimol/B2: 3.48042	Sterimol/B3: 3.92184
Sterimol/B4: 4.80214	Sterimol/L: 15.0887

Surface and Volume Properties
Accessible surface: 466.926	Positive charged surface: 288.093	Negative charged surface: 178.833	Volume: 237
Hydrophobic surface: 343.069	Hydrophilic surface: 123.857

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.