MMsINC Database Search


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MMsINC code: MMs03323306

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccc(cc1)C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3287 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.54109	SlogP: 2.6097	Reactive groups: 0

Topological Properties
Globularity: 0.116209	Sterimol/B1: 3.25305	Sterimol/B2: 3.9795	Sterimol/B3: 4.58293
Sterimol/B4: 7.89209	Sterimol/L: 15.9138

Surface and Volume Properties
Accessible surface: 597.313	Positive charged surface: 392.587	Negative charged surface: 204.726	Volume: 326.5
Hydrophobic surface: 455.018	Hydrophilic surface: 142.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.