MMsINC Database Search


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MMsINC code: MMs02555622

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)Nc1ccncc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C23H25N3O3S/c1-15-13-16(2)18(4)22(17(15)3)30(28,29)25-14-19-5-7-20(8-6-19)23(27)26-21-9-11-24-12-10-21/h5-13,25H,14H2,1-4H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.436 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.97139	SlogP: 4.31248	Reactive groups: 0

Topological Properties
Globularity: 0.0500036	Sterimol/B1: 2.43118	Sterimol/B2: 2.4763	Sterimol/B3: 6.57496
Sterimol/B4: 6.94491	Sterimol/L: 20.1912

Surface and Volume Properties
Accessible surface: 699.493	Positive charged surface: 420.512	Negative charged surface: 278.981	Volume: 399.625
Hydrophobic surface: 577.488	Hydrophilic surface: 122.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.