MMsINC Database Search


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MMsINC code: MMs01657774

Type: Neutral
Formula: C₁₄H₁₆FNO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2ccc(OC)cc2F)CC1

InChI:

InChI=1/C14H16FNO6S/c1-21-10-2-3-11(12(15)6-10)14(18)22-7-13(17)16-9-4-5-23(19,20)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.831 kcal/mol

Physical Properties
Molecular Weight: 345.347 g/mol	logS: -2.74632	SlogP: 0.2944	Reactive groups: 0

Topological Properties
Globularity: 0.0228515	Sterimol/B1: 3.25121	Sterimol/B2: 3.66131	Sterimol/B3: 3.82125
Sterimol/B4: 4.79441	Sterimol/L: 19.2514

Surface and Volume Properties
Accessible surface: 571.643	Positive charged surface: 343.378	Negative charged surface: 228.265	Volume: 286.75
Hydrophobic surface: 405.823	Hydrophilic surface: 165.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.