MMsINC Database Search


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MMsINC code: MMs00912445

Type: Neutral
Formula: C₂₅H₂₅N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1ccc(NC(=O)c2cc3c(n(C)c(C)c3C)cc2)cc1

InChI:

InChI=1/C25H25N3O4S/c1-16-17(2)28(3)23-14-9-18(15-21(16)23)25(29)26-19-10-12-20(13-11-19)33(30,31)27-22-7-5-6-8-24(22)32-4/h5-15,27H,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.681 kcal/mol

Physical Properties
Molecular Weight: 463.558 g/mol	logS: -5.72486	SlogP: 5.21604	Reactive groups: 0

Topological Properties
Globularity: 0.0603705	Sterimol/B1: 3.22174	Sterimol/B2: 4.95957	Sterimol/B3: 4.99612
Sterimol/B4: 7.36066	Sterimol/L: 19.8374

Surface and Volume Properties
Accessible surface: 748.74	Positive charged surface: 457.192	Negative charged surface: 285.804	Volume: 431.875
Hydrophobic surface: 621.363	Hydrophilic surface: 127.377

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.