MMsINC Database Search


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MMsINC code: MMs03561746

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1cccnc1)C)c1ccc(cc1)C)C

InChI:

InChI=1/C17H21N3O3S/c1-13-6-8-16(9-7-13)20(24(3,22)23)14(2)17(21)19-12-15-5-4-10-18-11-15/h4-11,14H,12H2,1-3H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0882 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.7819	SlogP: 2.12732	Reactive groups: 0

Topological Properties
Globularity: 0.112445	Sterimol/B1: 2.40421	Sterimol/B2: 3.92042	Sterimol/B3: 3.94931
Sterimol/B4: 9.09746	Sterimol/L: 16.8682

Surface and Volume Properties
Accessible surface: 598.891	Positive charged surface: 378.063	Negative charged surface: 220.828	Volume: 324.5
Hydrophobic surface: 479.368	Hydrophilic surface: 119.523

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.