MMsINC Database Search


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MMsINC code: MMs00533858

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1F)c1ccccc1)N(C)C

InChI:

InChI=1/C16H18FN3O3S/c1-19(2)24(22,23)20(13-8-4-3-5-9-13)12-16(21)18-15-11-7-6-10-14(15)17/h3-11H,12H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5246 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -3.36272	SlogP: 2.0772	Reactive groups: 0

Topological Properties
Globularity: 0.103147	Sterimol/B1: 3.59221	Sterimol/B2: 4.10668	Sterimol/B3: 4.36637
Sterimol/B4: 7.58706	Sterimol/L: 15.2484

Surface and Volume Properties
Accessible surface: 565.576	Positive charged surface: 354.529	Negative charged surface: 211.047	Volume: 311.625
Hydrophobic surface: 490.273	Hydrophilic surface: 75.303

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