MMsINC Database Search


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MMsINC code: MMs01692879

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(CC(=O)NCC)C1=N\C(=C\c2ccc(OC)cc2)\C(=O)N1c1cc(cc(c1)C)C

InChI:

InChI=1/C23H25N3O3S/c1-5-24-21(27)14-30-23-25-20(13-17-6-8-19(29-4)9-7-17)22(28)26(23)18-11-15(2)10-16(3)12-18/h6-13H,5,14H2,1-4H3,(H,24,27)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.007 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -6.99701	SlogP: 3.92504	Reactive groups: 0

Topological Properties
Globularity: 0.0568698	Sterimol/B1: 2.55305	Sterimol/B2: 3.94528	Sterimol/B3: 4.69946
Sterimol/B4: 12.2387	Sterimol/L: 17.898

Surface and Volume Properties
Accessible surface: 740.842	Positive charged surface: 478.608	Negative charged surface: 262.234	Volume: 411.5
Hydrophobic surface: 594.249	Hydrophilic surface: 146.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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.