MMsINC Database Search


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MMsINC code: MMs01668076

Type: Neutral
Formula: C₁₉H₁₈FNO₆S

SMILES:

S(=O)(=O)(NC1CC1)c1cc(ccc1OC)C(OCC(=O)c1ccc(F)cc1)=O

InChI:

InChI=1/C19H18FNO6S/c1-26-17-9-4-13(10-18(17)28(24,25)21-15-7-8-15)19(23)27-11-16(22)12-2-5-14(20)6-3-12/h2-6,9-10,15,21H,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1118 kcal/mol

Physical Properties
Molecular Weight: 407.418 g/mol	logS: -4.60158	SlogP: 2.3147	Reactive groups: 0

Topological Properties
Globularity: 0.0487431	Sterimol/B1: 2.19718	Sterimol/B2: 4.12308	Sterimol/B3: 4.56466
Sterimol/B4: 8.5625	Sterimol/L: 19.4658

Surface and Volume Properties
Accessible surface: 659.321	Positive charged surface: 371.096	Negative charged surface: 288.225	Volume: 351.625
Hydrophobic surface: 466.74	Hydrophilic surface: 192.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.