MMsINC Database Search


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MMsINC code: MMs01381693

Type: Ionized
Formula: C₁₇H₂₂FN₂O₂S+

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C[NH2+]C(C)c1ccc(F)cc1

InChI:

InChI=1/C17H21FN2O2S/c1-13(15-7-9-16(18)10-8-15)19-12-14-5-4-6-17(11-14)23(21,22)20(2)3/h4-11,13,19H,12H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8282 kcal/mol

Physical Properties
Molecular Weight: 337.439 g/mol	logS: -3.40464	SlogP: 2.2625	Reactive groups: 0

Topological Properties
Globularity: 0.111312	Sterimol/B1: 2.18224	Sterimol/B2: 2.79983	Sterimol/B3: 5.63048
Sterimol/B4: 6.76157	Sterimol/L: 16.3611

Surface and Volume Properties
Accessible surface: 598.894	Positive charged surface: 371.676	Negative charged surface: 227.218	Volume: 320.875
Hydrophobic surface: 497.018	Hydrophilic surface: 101.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs01381692
ENAMINE-ZINC03338864