MMsINC Database Search


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MMsINC code: MMs01699964

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(NCC(=O)NCC(=O)Nc1ccccc1F)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H20FN3O4S/c1-12-7-8-14(9-13(12)2)27(25,26)21-11-17(23)20-10-18(24)22-16-6-4-3-5-15(16)19/h3-9,21H,10-11H2,1-2H3,(H,20,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0598 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -4.63468	SlogP: 1.47574	Reactive groups: 0

Topological Properties
Globularity: 0.0494798	Sterimol/B1: 2.55026	Sterimol/B2: 2.55996	Sterimol/B3: 5.57875
Sterimol/B4: 7.76232	Sterimol/L: 18.9948

Surface and Volume Properties
Accessible surface: 661.3	Positive charged surface: 365.849	Negative charged surface: 295.451	Volume: 344.375
Hydrophobic surface: 480.045	Hydrophilic surface: 181.255

Pharmacophoric Properties
Hydrogen bond donors: 3	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.