MMsINC Database Search


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MMsINC code: MMs00455367

Type: Neutral
Formula: C₁₅H₁₈FN₃O₂S

SMILES:

S1CCN=C1NC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C

InChI:

InChI=1/C15H18FN3O2S/c1-9(2)12(14(21)19-15-17-7-8-22-15)18-13(20)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H,17,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0228 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.40807	SlogP: 1.7991	Reactive groups: 0

Topological Properties
Globularity: 0.0779422	Sterimol/B1: 2.41119	Sterimol/B2: 3.40506	Sterimol/B3: 3.90292
Sterimol/B4: 7.60558	Sterimol/L: 16.4822

Surface and Volume Properties
Accessible surface: 549.62	Positive charged surface: 335.486	Negative charged surface: 214.134	Volume: 293
Hydrophobic surface: 394.535	Hydrophilic surface: 155.085

Pharmacophoric Properties
Hydrogen bond donors: 2	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.