MMsINC Database Search


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MMsINC code: MMs00242312

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(O)(CC1)c1cccnc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O4S/c1-23-15-4-6-16(7-5-15)24(21,22)19-11-8-17(20,9-12-19)14-3-2-10-18-13-14/h2-7,10,13,20H,8-9,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7269 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -2.20842	SlogP: 2.074	Reactive groups: 0

Topological Properties
Globularity: 0.141039	Sterimol/B1: 3.1926	Sterimol/B2: 3.6339	Sterimol/B3: 4.42698
Sterimol/B4: 8.09872	Sterimol/L: 14.6032

Surface and Volume Properties
Accessible surface: 556.191	Positive charged surface: 371.259	Negative charged surface: 184.932	Volume: 315.125
Hydrophobic surface: 445.976	Hydrophilic surface: 110.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.