MMsINC Database Search


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MMsINC code: MMs00322347

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S1C(Nc2ccc(cc2)C)C(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C14H16N2O4S/c1-3-20-11(17)8-16-13(18)12(21-14(16)19)15-10-6-4-9(2)5-7-10/h4-7,12,15H,3,8H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1042 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -3.92194	SlogP: 1.99152	Reactive groups: 1

Topological Properties
Globularity: 0.0378569	Sterimol/B1: 3.46762	Sterimol/B2: 3.59614	Sterimol/B3: 3.88848
Sterimol/B4: 4.00913	Sterimol/L: 18.7554

Surface and Volume Properties
Accessible surface: 546.733	Positive charged surface: 325.269	Negative charged surface: 221.464	Volume: 276
Hydrophobic surface: 362.825	Hydrophilic surface: 183.908

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

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Ions/Tautomers related molecules: no related molecules available.