MMsINC Database Search


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MMsINC code: MMs02988825

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1Cc1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O4S/c1-4-28-17-9-7-16(8-10-17)13-19-20(22-14-23-21(19)27-3)24-29(25,26)18-11-5-15(2)6-12-18/h5-12,14H,4,13H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3164 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -5.27692	SlogP: 3.58389	Reactive groups: 0

Topological Properties
Globularity: 0.251617	Sterimol/B1: 3.72422	Sterimol/B2: 4.00356	Sterimol/B3: 6.13464
Sterimol/B4: 9.94686	Sterimol/L: 13.9404

Surface and Volume Properties
Accessible surface: 666.713	Positive charged surface: 443.565	Negative charged surface: 223.148	Volume: 383.75
Hydrophobic surface: 524.526	Hydrophilic surface: 142.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.