MMsINC Database Search


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MMsINC code: MMs00334133

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(C(C)(C)C)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5417 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.48913	SlogP: 3.1326	Reactive groups: 0

Topological Properties
Globularity: 0.140672	Sterimol/B1: 2.26796	Sterimol/B2: 4.39223	Sterimol/B3: 4.73422
Sterimol/B4: 7.50778	Sterimol/L: 15.8839

Surface and Volume Properties
Accessible surface: 587.549	Positive charged surface: 389.936	Negative charged surface: 197.612	Volume: 320
Hydrophobic surface: 432.726	Hydrophilic surface: 154.823

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.