MMsINC Database Search


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MMsINC code: MMs02614961

Type: Neutral
Formula: C₂₃H₂₅N₃O₂S

SMILES:

S(c1ccc(NC(=O)c2ccc(OCCCC)cc2)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C23H25N3O2S/c1-4-5-14-28-20-10-6-18(7-11-20)22(27)26-19-8-12-21(13-9-19)29-23-24-16(2)15-17(3)25-23/h6-13,15H,4-5,14H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2073 kcal/mol

Physical Properties
Molecular Weight: 407.538 g/mol	logS: -7.42609	SlogP: 5.67584	Reactive groups: 0

Topological Properties
Globularity: 0.0239849	Sterimol/B1: 3.18322	Sterimol/B2: 3.9963	Sterimol/B3: 4.016
Sterimol/B4: 6.6762	Sterimol/L: 24.1257

Surface and Volume Properties
Accessible surface: 750.299	Positive charged surface: 467.135	Negative charged surface: 283.163	Volume: 402.25
Hydrophobic surface: 625.53	Hydrophilic surface: 124.769

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.