MMsINC Database Search


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MMsINC code: MMs01511560

Type: Neutral
Formula: C₁₂H₁₄FN₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(F)ccc1C)c1c(n[nH]c1C)C

InChI:

InChI=1/C12H14FN3O2S/c1-7-4-5-10(13)6-11(7)16-19(17,18)12-8(2)14-15-9(12)3/h4-6,16H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3421 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -2.56499	SlogP: 2.27486	Reactive groups: 0

Topological Properties
Globularity: 0.237666	Sterimol/B1: 2.14051	Sterimol/B2: 3.36192	Sterimol/B3: 4.47326
Sterimol/B4: 7.9242	Sterimol/L: 11.6985

Surface and Volume Properties
Accessible surface: 441.426	Positive charged surface: 230.003	Negative charged surface: 211.424	Volume: 241.875
Hydrophobic surface: 311.697	Hydrophilic surface: 129.729

Pharmacophoric Properties
Hydrogen bond donors: 3	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.