MMsINC Database Search


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MMsINC code: MMs00307895

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(CC(=O)N(CC(OCC)=O)c1ccccc1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C22H23N3O3S/c1-3-28-21(27)15-25(18-12-8-5-9-13-18)20(26)16-29-22-23-14-19(24(22)2)17-10-6-4-7-11-17/h4-14H,3,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.4 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -6.52725	SlogP: 4.1347	Reactive groups: 1

Topological Properties
Globularity: 0.0380103	Sterimol/B1: 2.23649	Sterimol/B2: 3.34119	Sterimol/B3: 4.36468
Sterimol/B4: 9.07307	Sterimol/L: 21.3595

Surface and Volume Properties
Accessible surface: 723.042	Positive charged surface: 461.307	Negative charged surface: 261.735	Volume: 393.625
Hydrophobic surface: 585.702	Hydrophilic surface: 137.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.