MMsINC Database Search


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MMsINC code: MMs01251838

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S1\C(=N/CC)\N(CC)C(=O)C1CC(=O)NCc1ccccc1

InChI:

InChI=1/C16H21N3O2S/c1-3-17-16-19(4-2)15(21)13(22-16)10-14(20)18-11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,18,20)/b17-16-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.903 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -3.81269	SlogP: 2.2991	Reactive groups: 0

Topological Properties
Globularity: 0.0773064	Sterimol/B1: 2.53586	Sterimol/B2: 3.31436	Sterimol/B3: 4.43678
Sterimol/B4: 8.0504	Sterimol/L: 16.2939

Surface and Volume Properties
Accessible surface: 605.006	Positive charged surface: 395.576	Negative charged surface: 209.431	Volume: 311.75
Hydrophobic surface: 445.236	Hydrophilic surface: 159.77

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.