MMsINC Database Search


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MMsINC code: MMs02740981

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1cc(ccc1OC)C)c1ccccc1

InChI:

InChI=1/C22H23N3O4S/c1-17-8-9-21(29-2)20(14-17)25(30(27,28)19-6-4-3-5-7-19)16-22(26)24-15-18-10-12-23-13-11-18/h3-14H,15-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.197 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.32893	SlogP: 3.17672	Reactive groups: 0

Topological Properties
Globularity: 0.144874	Sterimol/B1: 2.40894	Sterimol/B2: 3.55398	Sterimol/B3: 7.28527
Sterimol/B4: 9.04373	Sterimol/L: 16.7864

Surface and Volume Properties
Accessible surface: 686.147	Positive charged surface: 458.58	Negative charged surface: 227.567	Volume: 396.75
Hydrophobic surface: 591.792	Hydrophilic surface: 94.355

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.