MMsINC Database Search


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MMsINC code: MMs01202135

Type: Neutral
Formula: C₂₁H₂₀FNO₅S

SMILES:

S(Oc1cc(ccc1)CN(C(=O)c1cc(F)ccc1)Cc1occc1)(=O)(=O)CC

InChI:

InChI=1/C21H20FNO5S/c1-2-29(25,26)28-19-9-3-6-16(12-19)14-23(15-20-10-5-11-27-20)21(24)17-7-4-8-18(22)13-17/h3-13H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.089 kcal/mol

Physical Properties
Molecular Weight: 417.457 g/mol	logS: -5.60805	SlogP: 4.5226	Reactive groups: 1

Topological Properties
Globularity: 0.0746961	Sterimol/B1: 3.89424	Sterimol/B2: 4.158	Sterimol/B3: 5.27407
Sterimol/B4: 7.30852	Sterimol/L: 16.4807

Surface and Volume Properties
Accessible surface: 636.581	Positive charged surface: 314.113	Negative charged surface: 322.468	Volume: 366
Hydrophobic surface: 501.571	Hydrophilic surface: 135.01

Pharmacophoric Properties
Hydrogen bond donors: 0	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.