MMsINC Database Search


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MMsINC code: MMs00208223

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(cc(c1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O3S/c1-17-7-9-22(10-8-17)30(28,29)26(21-13-18(2)12-19(3)14-21)16-23(27)25-15-20-6-4-5-11-24-20/h4-14H,15-16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2295 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -5.37931	SlogP: 3.78496	Reactive groups: 0

Topological Properties
Globularity: 0.137321	Sterimol/B1: 2.16769	Sterimol/B2: 4.28242	Sterimol/B3: 5.11417
Sterimol/B4: 11.7999	Sterimol/L: 17.4003

Surface and Volume Properties
Accessible surface: 728.332	Positive charged surface: 452.234	Negative charged surface: 276.098	Volume: 405.75
Hydrophobic surface: 627.315	Hydrophilic surface: 101.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.