MMsINC Database Search


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MMsINC code: MMs00419129

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc(C(C)(C)C)c(OC)cc1

InChI:

InChI=1/C17H22N2O3S/c1-17(2,3)15-11-14(8-9-16(15)22-4)23(20,21)19-12-13-7-5-6-10-18-13/h5-11,19H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7301 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.64205	SlogP: 3.1326	Reactive groups: 0

Topological Properties
Globularity: 0.135559	Sterimol/B1: 2.2575	Sterimol/B2: 4.55901	Sterimol/B3: 4.71849
Sterimol/B4: 7.53673	Sterimol/L: 15.8684

Surface and Volume Properties
Accessible surface: 592.288	Positive charged surface: 382.149	Negative charged surface: 210.139	Volume: 320.125
Hydrophobic surface: 439.42	Hydrophilic surface: 152.868

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.