MMsINC Database Search


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MMsINC code: MMs02882414

Type: Ionized
Formula: C₁₅H₁₇FN₂O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]Cc1ccccc1F

InChI:

InChI=1/C15H16FN2O2S/c16-15-4-2-1-3-13(15)11-18-10-9-12-5-7-14(8-6-12)21(17,19)20/h1-8,18H,9-11H2,(H-,17,19,20)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7298 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -3.47634	SlogP: 1.36977	Reactive groups: 0

Topological Properties
Globularity: 0.0373716	Sterimol/B1: 2.76812	Sterimol/B2: 3.50985	Sterimol/B3: 3.69668
Sterimol/B4: 4.78637	Sterimol/L: 18.7667

Surface and Volume Properties
Accessible surface: 553.001	Positive charged surface: 290.149	Negative charged surface: 262.852	Volume: 283
Hydrophobic surface: 422.169	Hydrophilic surface: 130.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs02882413
PUBCHEM-ZINC02181883