MMsINC Database Search


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MMsINC code: MMs01003112

Type: Neutral
Formula: C₁₇H₁₇F₂N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(F)c(F)cc1)c1cccnc1

InChI:

InChI=1/C17H17F2N3O3S/c18-15-4-3-13(10-16(15)19)21-17(23)12-5-8-22(9-6-12)26(24,25)14-2-1-7-20-11-14/h1-4,7,10-12H,5-6,8-9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9718 kcal/mol

Physical Properties
Molecular Weight: 381.403 g/mol	logS: -2.93555	SlogP: 2.3992	Reactive groups: 0

Topological Properties
Globularity: 0.140325	Sterimol/B1: 2.83146	Sterimol/B2: 3.26648	Sterimol/B3: 4.38206
Sterimol/B4: 7.71006	Sterimol/L: 15.3215

Surface and Volume Properties
Accessible surface: 578.03	Positive charged surface: 333.992	Negative charged surface: 244.038	Volume: 319.25
Hydrophobic surface: 472.543	Hydrophilic surface: 105.487

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.