MMsINC Database Search


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MMsINC code: MMs01255459

Type: Ionized
Formula: C₁₅H₁₄FN₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccccc1F

InChI:

InChI=1/C15H15FN2O3S/c16-14-4-2-1-3-13(14)15(19)18-10-9-11-5-7-12(8-6-11)22(17,20)21/h1-8H,9-10H2,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5809 kcal/mol

Physical Properties
Molecular Weight: 321.352 g/mol	logS: -3.90636	SlogP: 1.76977	Reactive groups: 0

Topological Properties
Globularity: 0.0239852	Sterimol/B1: 2.51704	Sterimol/B2: 2.86446	Sterimol/B3: 3.57572
Sterimol/B4: 5.4236	Sterimol/L: 18.4586

Surface and Volume Properties
Accessible surface: 549.497	Positive charged surface: 262.536	Negative charged surface: 286.962	Volume: 278.875
Hydrophobic surface: 402.547	Hydrophilic surface: 146.95

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01255458
ENAMINE-ZINC02621160