MMsINC Database Search


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MMsINC code: MMs01647644

Type: Neutral
Formula: C₁₄H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCOC1=O)C)c1ccc(cc1)C

InChI:

InChI=1/C14H18N2O5S/c1-10-3-5-11(6-4-10)22(19,20)16(2)9-13(17)15-12-7-8-21-14(12)18/h3-6,12H,7-9H2,1-2H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0986 kcal/mol

Physical Properties
Molecular Weight: 326.373 g/mol	logS: -2.70371	SlogP: 0.04722	Reactive groups: 0

Topological Properties
Globularity: 0.13792	Sterimol/B1: 2.15996	Sterimol/B2: 3.96503	Sterimol/B3: 4.61673
Sterimol/B4: 9.23598	Sterimol/L: 13.4786

Surface and Volume Properties
Accessible surface: 538.823	Positive charged surface: 346.148	Negative charged surface: 192.675	Volume: 288
Hydrophobic surface: 388.946	Hydrophilic surface: 149.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.