MMsINC Database Search


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MMsINC code: MMs00208413

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S

SMILES:

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

InChI:

InChI=1/C17H21N3O5S/c1-24-15-7-6-14(9-16(15)25-2)20(26(3,22)23)12-17(21)19-11-13-5-4-8-18-10-13/h4-10H,11-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4259 kcal/mol

Physical Properties
Molecular Weight: 379.437 g/mol	logS: -2.08153	SlogP: 1.4476	Reactive groups: 0

Topological Properties
Globularity: 0.162033	Sterimol/B1: 2.24194	Sterimol/B2: 2.55041	Sterimol/B3: 7.05322
Sterimol/B4: 9.53078	Sterimol/L: 17.0553

Surface and Volume Properties
Accessible surface: 640.952	Positive charged surface: 465	Negative charged surface: 175.952	Volume: 342.375
Hydrophobic surface: 511.118	Hydrophilic surface: 129.834

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.