MMsINC Database Search


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MMsINC code: MMs00405960

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1cc(OCC)c(cc1OCC)C

InChI:

InChI=1/C17H22N2O4S/c1-4-22-15-11-17(16(23-5-2)10-13(15)3)24(20,21)19-12-14-6-8-18-9-7-14/h6-11,19H,4-5,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8413 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -2.64827	SlogP: 2.93232	Reactive groups: 0

Topological Properties
Globularity: 0.107503	Sterimol/B1: 2.48191	Sterimol/B2: 4.02005	Sterimol/B3: 5.30299
Sterimol/B4: 7.8297	Sterimol/L: 16.4725

Surface and Volume Properties
Accessible surface: 606.559	Positive charged surface: 408.112	Negative charged surface: 198.446	Volume: 328.25
Hydrophobic surface: 463.137	Hydrophilic surface: 143.422

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.