MMsINC Database Search


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MMsINC code: MMs01392386

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂S

SMILES:

S(CC(=O)Nc1cc(F)c(cc1)C)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C18H18FN3O2S/c1-3-24-13-6-7-15-16(9-13)22-18(21-15)25-10-17(23)20-12-5-4-11(2)14(19)8-12/h4-9H,3,10H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6842 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.25719	SlogP: 4.13992	Reactive groups: 0

Topological Properties
Globularity: 0.0071109	Sterimol/B1: 2.47902	Sterimol/B2: 2.71675	Sterimol/B3: 3.75607
Sterimol/B4: 4.3388	Sterimol/L: 22.7015

Surface and Volume Properties
Accessible surface: 638.903	Positive charged surface: 387.188	Negative charged surface: 251.715	Volume: 328.375
Hydrophobic surface: 476.373	Hydrophilic surface: 162.53

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.