MMsINC Database Search


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MMsINC code: MMs00171348

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

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

InChI:

InChI=1/C22H23N3O4S/c1-3-29-20-10-8-19(9-11-20)25(16-22(26)24-18-5-4-14-23-15-18)30(27,28)21-12-6-17(2)7-13-21/h4-15H,3,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.017 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.7121	SlogP: 3.62272	Reactive groups: 0

Topological Properties
Globularity: 0.101118	Sterimol/B1: 2.13464	Sterimol/B2: 3.83073	Sterimol/B3: 4.37792
Sterimol/B4: 13.0428	Sterimol/L: 17.8361

Surface and Volume Properties
Accessible surface: 706.283	Positive charged surface: 454.145	Negative charged surface: 252.138	Volume: 396.5
Hydrophobic surface: 581.002	Hydrophilic surface: 125.281

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.