MMsINC Database Search


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MMsINC code: MMs02700015

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

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

InChI:

InChI=1/C17H21N3O3S/c1-3-20(24(22,23)16-9-7-14(2)8-10-16)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)=57.1757 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.93482	SlogP: 1.98342	Reactive groups: 0

Topological Properties
Globularity: 0.0595755	Sterimol/B1: 2.2256	Sterimol/B2: 2.46819	Sterimol/B3: 5.5403
Sterimol/B4: 7.19537	Sterimol/L: 17.9041

Surface and Volume Properties
Accessible surface: 609.034	Positive charged surface: 376.93	Negative charged surface: 232.103	Volume: 328.125
Hydrophobic surface: 475.879	Hydrophilic surface: 133.155

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.