MMsINC Database Search


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MMsINC code: MMs02526533

Type: Neutral
Formula: C₂₂H₂₅N₃O₅S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc2c(NC=C(C(=O)N(CC)CC)C2=O)cc1

InChI:

InChI=1/C22H25N3O5S/c1-4-25(5-2)22(27)19-14-23-20-12-11-17(13-18(20)21(19)26)31(28,29)24-15-7-9-16(10-8-15)30-6-3/h7-14,24H,4-6H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2118 kcal/mol

Physical Properties
Molecular Weight: 443.524 g/mol	logS: -4.67768	SlogP: 3.2466	Reactive groups: 1

Topological Properties
Globularity: 0.0710191	Sterimol/B1: 3.80967	Sterimol/B2: 4.11003	Sterimol/B3: 4.46435
Sterimol/B4: 7.65232	Sterimol/L: 20.6193

Surface and Volume Properties
Accessible surface: 709.348	Positive charged surface: 439.604	Negative charged surface: 269.744	Volume: 403.375
Hydrophobic surface: 475.005	Hydrophilic surface: 234.343

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.