MMsINC Database Search


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MMsINC code: MMs03077574

Type: Neutral
Formula: C₁₁H₁₈N₂O₄S

SMILES:

S(CC(=O)NC1CCN(C(=O)C)C1C(OC)=O)C

InChI:

InChI=1/C11H18N2O4S/c1-7(14)13-5-4-8(10(13)11(16)17-2)12-9(15)6-18-3/h8,10H,4-6H2,1-3H3,(H,12,15)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6897 kcal/mol

Physical Properties
Molecular Weight: 274.341 g/mol	logS: -1.58771	SlogP: -0.372	Reactive groups: 0

Topological Properties
Globularity: 0.0641776	Sterimol/B1: 2.74937	Sterimol/B2: 2.76199	Sterimol/B3: 3.87574
Sterimol/B4: 7.56086	Sterimol/L: 15.7681

Surface and Volume Properties
Accessible surface: 520.149	Positive charged surface: 356.41	Negative charged surface: 163.738	Volume: 254.75
Hydrophobic surface: 382.89	Hydrophilic surface: 137.259

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