MMsINC Database Search


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MMsINC code: MMs02827302

Type: Ionized
Formula: C₁₇H₁₇FNOS+

SMILES:

S(CC[NH2+]C)C=1c2c(Oc3c(C=1)cc(F)cc3)cccc2

InChI:

InChI=1/C17H16FNOS/c1-19-8-9-21-17-11-12-10-13(18)6-7-15(12)20-16-5-3-2-4-14(16)17/h2-7,10-11,19H,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.991 kcal/mol

Physical Properties
Molecular Weight: 302.393 g/mol	logS: -4.86433	SlogP: 3.3559	Reactive groups: 0

Topological Properties
Globularity: 0.0443756	Sterimol/B1: 2.63704	Sterimol/B2: 3.82153	Sterimol/B3: 5.47906
Sterimol/B4: 6.34998	Sterimol/L: 15.0922

Surface and Volume Properties
Accessible surface: 541.171	Positive charged surface: 344.491	Negative charged surface: 196.68	Volume: 291.75
Hydrophobic surface: 448.509	Hydrophilic surface: 92.662

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

search links for this molecule:

Parent related molecule:

MMs02827301
PUBCHEM-ZINC01853832