MMsINC Database Search


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MMsINC code: MMs02652975

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1ccncc1)C)c1ccccc1)C

InChI:

InChI=1/C16H19N3O3S/c1-13(16(20)18-12-14-8-10-17-11-9-14)19(23(2,21)22)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0437 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.30798	SlogP: 1.8189	Reactive groups: 0

Topological Properties
Globularity: 0.147804	Sterimol/B1: 2.30453	Sterimol/B2: 3.35963	Sterimol/B3: 6.63361
Sterimol/B4: 6.86675	Sterimol/L: 14.946

Surface and Volume Properties
Accessible surface: 565.402	Positive charged surface: 346.677	Negative charged surface: 218.725	Volume: 308.125
Hydrophobic surface: 443.914	Hydrophilic surface: 121.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.