MMsINC Database Search


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MMsINC code: MMs02760125

Type: Neutral
Formula: C₁₅H₁₇F₃N₄O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1N1CCOCC1)C(F)(F)F)c1ncn(c1)C

InChI:

InChI=1/C15H17F3N4O3S/c1-21-9-14(19-10-21)26(23,24)20-12-8-11(15(16,17)18)2-3-13(12)22-4-6-25-7-5-22/h2-3,8-10,20H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.028 kcal/mol

Physical Properties
Molecular Weight: 390.386 g/mol	logS: -3.13165	SlogP: 2.747	Reactive groups: 0

Topological Properties
Globularity: 0.218167	Sterimol/B1: 2.81547	Sterimol/B2: 2.98236	Sterimol/B3: 5.98347
Sterimol/B4: 8.78811	Sterimol/L: 14.1698

Surface and Volume Properties
Accessible surface: 574.497	Positive charged surface: 357.552	Negative charged surface: 216.945	Volume: 311.5
Hydrophobic surface: 357.179	Hydrophilic surface: 217.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.