MMsINC Database Search


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MMsINC code: MMs00977923

Type: Neutral
Formula: C₂₁H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C)c1ccc(cc1)C)c1c(n[nH]c1C)C

InChI:

InChI=1/C21H24N4O3S/c1-14-8-10-19(11-9-14)25(29(27,28)21-16(3)23-24-17(21)4)13-20(26)22-18-7-5-6-15(2)12-18/h5-12H,13H2,1-4H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.814 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -5.12939	SlogP: 3.47738	Reactive groups: 0

Topological Properties
Globularity: 0.106256	Sterimol/B1: 2.13199	Sterimol/B2: 3.38171	Sterimol/B3: 4.92879
Sterimol/B4: 11.3707	Sterimol/L: 16.8994

Surface and Volume Properties
Accessible surface: 674.237	Positive charged surface: 398.793	Negative charged surface: 275.444	Volume: 385.875
Hydrophobic surface: 538.861	Hydrophilic surface: 135.376

Pharmacophoric Properties
Hydrogen bond donors: 3	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.