MMsINC Database Search


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MMsINC code: MMs00441598

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O4S/c1-16-5-11-20(12-6-16)29(26,27)24(18-7-9-19(28-2)10-8-18)15-21(25)23-17-4-3-13-22-14-17/h3-14H,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.923 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.38489	SlogP: 3.23262	Reactive groups: 0

Topological Properties
Globularity: 0.0877951	Sterimol/B1: 2.66725	Sterimol/B2: 2.91162	Sterimol/B3: 5.09287
Sterimol/B4: 11.0207	Sterimol/L: 17.8842

Surface and Volume Properties
Accessible surface: 672.847	Positive charged surface: 438.901	Negative charged surface: 233.946	Volume: 376.875
Hydrophobic surface: 566.506	Hydrophilic surface: 106.341

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.