MMsINC Database Search


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MMsINC code: MMs02055641

Type: Neutral
Formula: C₁₂H₁₆FN₃O₃S

SMILES:

S(=O)(=O)(NC1CC(=O)N(C1)c1ccc(F)cc1)N(C)C

InChI:

InChI=1/C12H16FN3O3S/c1-15(2)20(18,19)14-10-7-12(17)16(8-10)11-5-3-9(13)4-6-11/h3-6,10,14H,7-8H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.64045 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -1.38805	SlogP: 0.327	Reactive groups: 0

Topological Properties
Globularity: 0.0860647	Sterimol/B1: 2.68478	Sterimol/B2: 3.50535	Sterimol/B3: 3.91326
Sterimol/B4: 6.20295	Sterimol/L: 14.5457

Surface and Volume Properties
Accessible surface: 497.943	Positive charged surface: 311.012	Negative charged surface: 186.931	Volume: 256.5
Hydrophobic surface: 384.967	Hydrophilic surface: 112.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.