MMsINC Database Search


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MMsINC code: MMs03561635

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc(ccc1C)C(=O)NCc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.203 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.24067	SlogP: 3.78592	Reactive groups: 0

Topological Properties
Globularity: 0.0769864	Sterimol/B1: 2.07203	Sterimol/B2: 3.69105	Sterimol/B3: 4.64589
Sterimol/B4: 11.8526	Sterimol/L: 17.6804

Surface and Volume Properties
Accessible surface: 701.747	Positive charged surface: 434.969	Negative charged surface: 266.778	Volume: 392.875
Hydrophobic surface: 535.031	Hydrophilic surface: 166.716

Pharmacophoric Properties
Hydrogen bond donors: 2	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.