MMsINC Database Search


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MMsINC code: MMs00334721

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1cc(C(C)C)c(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7894 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.30112	SlogP: 3.3486	Reactive groups: 0

Topological Properties
Globularity: 0.139317	Sterimol/B1: 2.44164	Sterimol/B2: 3.03642	Sterimol/B3: 6.35871
Sterimol/B4: 7.15865	Sterimol/L: 16.7842

Surface and Volume Properties
Accessible surface: 602.758	Positive charged surface: 399.461	Negative charged surface: 203.297	Volume: 318.875
Hydrophobic surface: 441.534	Hydrophilic surface: 161.224

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.