MMsINC Database Search


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MMsINC code: MMs02882413

Type: Neutral
Formula: C₁₅H₁₇FN₂O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCc1ccccc1F

InChI:

InChI=1/C15H17FN2O2S/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,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0063 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -3.47634	SlogP: 2.07177	Reactive groups: 0

Topological Properties
Globularity: 0.0304432	Sterimol/B1: 2.5007	Sterimol/B2: 3.03708	Sterimol/B3: 3.53341
Sterimol/B4: 4.96775	Sterimol/L: 18.7563

Surface and Volume Properties
Accessible surface: 555.815	Positive charged surface: 303.642	Negative charged surface: 252.173	Volume: 280.625
Hydrophobic surface: 405.22	Hydrophilic surface: 150.595

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02882414
PUBCHEM-ZINC02181883