MMsINC Database Search


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MMsINC code: MMs00104085

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4749 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.96991	SlogP: 1.99277	Reactive groups: 0

Topological Properties
Globularity: 0.0481664	Sterimol/B1: 2.25037	Sterimol/B2: 2.65138	Sterimol/B3: 3.82677
Sterimol/B4: 9.47964	Sterimol/L: 17.2503

Surface and Volume Properties
Accessible surface: 610.019	Positive charged surface: 388.826	Negative charged surface: 221.193	Volume: 327.375
Hydrophobic surface: 471.187	Hydrophilic surface: 138.832

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.