MMsINC Database Search


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MMsINC code: MMs00209077

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccccc1OCC)c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O4S/c1-3-29-21-9-5-4-8-20(21)25(16-22(26)24-18-7-6-14-23-15-18)30(27,28)19-12-10-17(2)11-13-19/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)=131.169 kcal/mol

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

Topological Properties
Globularity: 0.117702	Sterimol/B1: 2.37741	Sterimol/B2: 4.17303	Sterimol/B3: 6.39454
Sterimol/B4: 6.8521	Sterimol/L: 18.0472

Surface and Volume Properties
Accessible surface: 667.849	Positive charged surface: 430.868	Negative charged surface: 236.981	Volume: 396.375
Hydrophobic surface: 558.854	Hydrophilic surface: 108.995

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.