MMsINC Database Search


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MMsINC code: MMs01973162

Type: Neutral
Formula: C₁₅H₁₉N₃O₃S

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H19N3O3S/c1-10(20)16-11-4-6-12(7-5-11)17-14(21)13-8-22-15(2,3)18(13)9-19/h4-7,9,13H,8H2,1-3H3,(H,16,20)(H,17,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3171 kcal/mol

Physical Properties
Molecular Weight: 321.401 g/mol	logS: -3.61038	SlogP: 1.8934	Reactive groups: 0

Topological Properties
Globularity: 0.0545704	Sterimol/B1: 3.41589	Sterimol/B2: 3.71172	Sterimol/B3: 4.33982
Sterimol/B4: 4.58962	Sterimol/L: 18.0417

Surface and Volume Properties
Accessible surface: 554.84	Positive charged surface: 346.857	Negative charged surface: 207.983	Volume: 295.875
Hydrophobic surface: 367.203	Hydrophilic surface: 187.637

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.