MMsINC Database Search


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MMsINC code: MMs02764163

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C)c1ccc(OCC(=O)NCc2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8796 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.56674	SlogP: 3.46084	Reactive groups: 0

Topological Properties
Globularity: 0.0811038	Sterimol/B1: 2.50119	Sterimol/B2: 3.03581	Sterimol/B3: 6.313
Sterimol/B4: 9.11763	Sterimol/L: 18.7224

Surface and Volume Properties
Accessible surface: 717.815	Positive charged surface: 425.557	Negative charged surface: 292.258	Volume: 394
Hydrophobic surface: 565.78	Hydrophilic surface: 152.035

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.