MMsINC Database Search


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MMsINC code: MMs02649648

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCc1cccnc1)c1ccccc1

InChI:

InChI=1/C17H19N3O3S/c21-17(19-13-14-6-4-10-18-12-14)16-9-5-11-20(16)24(22,23)15-7-2-1-3-8-15/h1-4,6-8,10,12,16H,5,9,11,13H2,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7059 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.53315	SlogP: 1.8175	Reactive groups: 0

Topological Properties
Globularity: 0.0889144	Sterimol/B1: 2.31988	Sterimol/B2: 2.96085	Sterimol/B3: 4.84765
Sterimol/B4: 9.08582	Sterimol/L: 15.7616

Surface and Volume Properties
Accessible surface: 575.641	Positive charged surface: 370.23	Negative charged surface: 205.411	Volume: 315.875
Hydrophobic surface: 481.758	Hydrophilic surface: 93.883

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.