MMsINC Database Search


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MMsINC code: MMs00104089

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccc(cc1)CC)C

InChI:

InChI=1/C17H21N3O3S/c1-3-14-7-9-16(10-8-14)20(24(2,22)23)13-17(21)19-12-15-6-4-5-11-18-15/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)=80.556 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.12283	SlogP: 1.99277	Reactive groups: 0

Topological Properties
Globularity: 0.0435374	Sterimol/B1: 2.2511	Sterimol/B2: 2.73153	Sterimol/B3: 3.75553
Sterimol/B4: 9.58566	Sterimol/L: 17.235

Surface and Volume Properties
Accessible surface: 612.971	Positive charged surface: 378.088	Negative charged surface: 234.883	Volume: 327.75
Hydrophobic surface: 479.537	Hydrophilic surface: 133.434

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.