MMsINC Database Search


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MMsINC code: MMs01439643

Type: Ionized
Formula: C₁₅H₁₄F₂N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C15H15F2N3O3S/c16-11-3-6-14(13(17)9-11)20-15(21)19-8-7-10-1-4-12(5-2-10)24(18,22)23/h1-6,9H,7-8H2,(H4,18,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5903 kcal/mol

Physical Properties
Molecular Weight: 354.357 g/mol	logS: -4.09852	SlogP: 2.30057	Reactive groups: 0

Topological Properties
Globularity: 0.033008	Sterimol/B1: 2.46803	Sterimol/B2: 3.38222	Sterimol/B3: 4.63714
Sterimol/B4: 4.85515	Sterimol/L: 20.2372

Surface and Volume Properties
Accessible surface: 576.778	Positive charged surface: 273.73	Negative charged surface: 303.048	Volume: 295.75
Hydrophobic surface: 409.142	Hydrophilic surface: 167.636

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01439642
ENAMINE-ZINC03434401