MMsINC Database Search


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MMsINC code: MMs00894527

Type: Ionized
Formula: C₁₉H₂₂FN₄O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C(=O)N)c1ccc(F)cc1

InChI:

InChI=1/C19H21FN4O4S/c20-15-3-7-17(8-4-15)29(27,28)24-11-9-23(10-12-24)13-18(25)22-16-5-1-14(2-6-16)19(21)26/h1-8H,9-13H2,(H2,21,26)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2924 kcal/mol

Physical Properties
Molecular Weight: 421.473 g/mol	logS: -3.86431	SlogP: -0.5475	Reactive groups: 0

Topological Properties
Globularity: 0.0438817	Sterimol/B1: 3.76484	Sterimol/B2: 3.80804	Sterimol/B3: 4.38501
Sterimol/B4: 6.30583	Sterimol/L: 19.8979

Surface and Volume Properties
Accessible surface: 666.659	Positive charged surface: 393.884	Negative charged surface: 272.775	Volume: 372
Hydrophobic surface: 439.142	Hydrophilic surface: 227.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00894526
CHEMDIV-ZINC02939259