MMsINC Database Search


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MMsINC code: MMs00968674

Type: Neutral
Formula: C₂₀H₂₁N₃O₅S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccc(OC)cc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C20H21N3O5S/c1-14-18(23-20(28-14)16-5-7-17(27-2)8-6-16)12-29(25,26)13-19(24)22-11-15-4-3-9-21-10-15/h3-10H,11-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6321 kcal/mol

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -4.16882	SlogP: 2.81762	Reactive groups: 0

Topological Properties
Globularity: 0.0199681	Sterimol/B1: 2.08132	Sterimol/B2: 3.39604	Sterimol/B3: 3.4606
Sterimol/B4: 8.72584	Sterimol/L: 23.1421

Surface and Volume Properties
Accessible surface: 709.761	Positive charged surface: 474.624	Negative charged surface: 235.137	Volume: 375.125
Hydrophobic surface: 564.628	Hydrophilic surface: 145.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.