MMsINC Database Search


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MMsINC code: MMs01491899

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N\N=C\c1cc(n(CC(C)C)c1C)C)c1ccccc1

InChI:

InChI=1/C17H23N3O2S/c1-13(2)12-20-14(3)10-16(15(20)4)11-18-19-23(21,22)17-8-6-5-7-9-17/h5-11,13,19H,12H2,1-4H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.374 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -3.2074	SlogP: 3.33974	Reactive groups: 0

Topological Properties
Globularity: 0.0970636	Sterimol/B1: 2.97669	Sterimol/B2: 3.31657	Sterimol/B3: 4.76753
Sterimol/B4: 7.01802	Sterimol/L: 13.8113

Surface and Volume Properties
Accessible surface: 579.562	Positive charged surface: 346.631	Negative charged surface: 232.93	Volume: 324
Hydrophobic surface: 424.67	Hydrophilic surface: 154.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.